N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline

C31H40N2O — CID 158340618

IUPACN-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline
SMILESCCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@H]2CCc3cc(C)ccc3C2)cc1
InChIInChI=1S/C31H40N2O/c1-5-32-18-17-24-8-10-25(11-9-24)22-33(6-2)31-21-29(34-4)15-16-30(31)28-14-13-26-19-23(3)7-12-27(26)20-28/h7-12,15-16,19,21,28,32H,5-6,13-14,17-18,20,22H2,1-4H3/t28-/m0/s1
InChIKeyXPVLJGUWZINBCH-NDEPHWFRSA-N
MW456.67 g/mol
LogP6.45
Rot. Bonds10

About N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline

N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline (PubChem CID 158340618) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline
PubChem CID158340618
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC NameN-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline
SMILESCCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@H]2CCc3cc(C)ccc3C2)cc1
InChIInChI=1S/C31H40N2O/c1-5-32-18-17-24-8-10-25(11-9-24)22-33(6-2)31-21-29(34-4)15-16-30(31)28-14-13-26-19-23(3)7-12-27(26)20-28/h7-12,15-16,19,21,28,32H,5-6,13-14,17-18,20,22H2,1-4H3/t28-/m0/s1
InChIKeyXPVLJGUWZINBCH-NDEPHWFRSA-N
XLogP6.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-[ethyl-[[4-[2-(ethylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 174206119
6-[2-[ethyl-[[4-[2-(methylamino)ethyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66627844
2-[(2R)-6-ethenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N,5-diethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]aniline
CID 174195295
6-[2-[ethyl-[[4-[1-(ethylamino)-2-methylpropan-2-yl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66626862
(6R)-6-[2-[[4-(4,4-dimethylpentyl)phenyl]methyl-ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58035862
6-[2-[ethyl-[[4-[2-(ethylamino)-2-methylpropyl]phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66628194
(6R)-6-[2-[[4-[2-(cyclobutylmethylamino)ethoxy]phenyl]methyl-ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66626933
(6R)-6-[2-[[4-(3-cyclohexylpropyl)phenyl]methyl-ethylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58035839
N-ethyl-5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-(pyridin-3-ylmethyl)aniline
CID 66627111
N-ethyl-5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[[4-(2-piperazin-1-ylethoxy)phenyl]methyl]aniline
CID 66627277
6-[2-[ethyl-[[4-[2-(3-methylbutylamino)ethyl]phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66627966
(6R)-6-[2-[ethyl-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023063

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline?
The IUPAC name of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline (CID 158340618) is N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline.
What is the SMILES notation for N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline?
The canonical SMILES for N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline is CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@H]2CCc3cc(C)ccc3C2)cc1.
What is the InChIKey of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline?
The InChIKey is XPVLJGUWZINBCH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H40N2O/c1-5-32-18-17-24-8-10-25(11-9-24)22-33(6-2)31-21-29(34-4)15-16-30(31)28-14-13-26-19-23(3)7-12-27(26)20-28/h7-12,15-16,19,21,28,32H,5-6,13-14,17-18,20,22H2,1-4H3/t28-/m0/s1.
What are the key properties of N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline?
N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline has a molecular weight of 456.67 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-5-methoxy-2-[(2S)-6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]aniline is sourced from PubChem (CID 158340618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).