(2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine

C40H49N3 — CID 71815018

IUPAC(2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine
SMILESCNC[C@H](Cc1ccc2ccccc2c1)NC[C@H](Cc1ccc2ccccc2c1)NCC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C40H49N3/c1-29(2)21-31-13-17-34(18-14-31)30(3)26-42-40(25-33-16-20-36-10-6-8-12-38(36)23-33)28-43-39(27-41-4)24-32-15-19-35-9-5-7-11-37(35)22-32/h5-20,22-23,29-30,39-43H,21,24-28H2,1-4H3/t30?,39-,40-/m0/s1
InChIKeyCIZNQLQZHULKAK-NYBUAEQQSA-N
MW571.85 g/mol
LogP7.92
Rot. Bonds15

About (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine

(2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine (PubChem CID 71815018) has the molecular formula C40H49N3 and a molecular weight of 571.85 g/mol. Its IUPAC name is (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine
PubChem CID71815018
Molecular FormulaC40H49N3
Molecular Weight571.85 g/mol
Exact Mass571.39
IUPAC Name(2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine
SMILESCNC[C@H](Cc1ccc2ccccc2c1)NC[C@H](Cc1ccc2ccccc2c1)NCC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C40H49N3/c1-29(2)21-31-13-17-34(18-14-31)30(3)26-42-40(25-33-16-20-36-10-6-8-12-38(36)23-33)28-43-39(27-41-4)24-32-15-19-35-9-5-7-11-37(35)22-32/h5-20,22-23,29-30,39-43H,21,24-28H2,1-4H3/t30?,39-,40-/m0/s1
InChIKeyCIZNQLQZHULKAK-NYBUAEQQSA-N
XLogP7.92
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine with MolForge

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Related Compounds

N-methyl-2-naphthalen-2-ylpropan-1-amine
CID 19847434
3,4,5-trimethoxy-N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-ylpropan-2-yl]benzamide
CID 10232205
(2S)-N-methyl-2-naphthalen-2-yl-3-phenylpropan-1-amine
CID 68735781
N-ethyl-5-methyl-1-naphthalen-2-ylhexan-2-amine
CID 63527714
3,5-dihydroxy-N-[(2S)-1-[[(2R)-1-(methylamino)-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-1-ylpropan-2-yl]benzamide
CID 10302134
(2S)-N-methyl-2-naphthalen-2-yl-3-phenylpropan-1-amine;hydrochloride
CID 68735780
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
1-methoxy-3-methyl-N-(naphthalen-2-ylmethyl)butan-2-amine
CID 65047641
(2S)-2-N-[(2S)-2-(4,4-diphenylbutylamino)-3-phenylpropyl]-1-N-methyl-3-phenylpropane-1,2-diamine
CID 15858785
3-methyl-N-(naphthalen-2-ylmethyl)butan-2-amine
CID 43085087
1-(4-iodophenyl)-N-methyl-2-naphthalen-2-ylethanamine
CID 63526847
(2S)-2-(cyclodecapentaenyl)-N-methylpropan-1-amine
CID 166722722

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine (CID 71815018) is (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine is CNC[C@H](Cc1ccc2ccccc2c1)NC[C@H](Cc1ccc2ccccc2c1)NCC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine?
The InChIKey is CIZNQLQZHULKAK-NYBUAEQQSA-N. The full InChI is InChI=1S/C40H49N3/c1-29(2)21-31-13-17-34(18-14-31)30(3)26-42-40(25-33-16-20-36-10-6-8-12-38(36)23-33)28-43-39(27-41-4)24-32-15-19-35-9-5-7-11-37(35)22-32/h5-20,22-23,29-30,39-43H,21,24-28H2,1-4H3/t30?,39-,40-/m0/s1.
What are the key properties of (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine?
(2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine has a molecular weight of 571.85 g/mol, XLogP of 7.92, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-methyl-2-N-[(2S)-2-[2-[4-(2-methylpropyl)phenyl]propylamino]-3-naphthalen-2-ylpropyl]-3-naphthalen-2-ylpropane-1,2-diamine is sourced from PubChem (CID 71815018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).