N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine

C21H29NO — CID 54804818

IUPACN-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCCCCCOc1ccc(CNCCCc2ccccc2)cc1
InChIInChI=1S/C21H29NO/c1-2-3-7-17-23-21-14-12-20(13-15-21)18-22-16-8-11-19-9-5-4-6-10-19/h4-6,9-10,12-15,22H,2-3,7-8,11,16-18H2,1H3
InChIKeyHNSDGCFRURNZRK-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.98
Rot. Bonds11

About N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine

N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 54804818) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
PubChem CID54804818
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCCCCCOc1ccc(CNCCCc2ccccc2)cc1
InChIInChI=1S/C21H29NO/c1-2-3-7-17-23-21-14-12-20(13-15-21)18-22-16-8-11-19-9-5-4-6-10-19/h4-6,9-10,12-15,22H,2-3,7-8,11,16-18H2,1H3
InChIKeyHNSDGCFRURNZRK-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
N-[(4-heptoxyphenyl)methyl]-2-(3-phenylpropoxy)aniline
CID 54801229
1-hexoxy-4-pentylbenzene
CID 54277450
6-(4-butylphenoxy)-N-ethylhexan-1-amine
CID 115493364
N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine (CID 54804818) is N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine is CCCCCOc1ccc(CNCCCc2ccccc2)cc1.
What is the InChIKey of N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is HNSDGCFRURNZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-2-3-7-17-23-21-14-12-20(13-15-21)18-22-16-8-11-19-9-5-4-6-10-19/h4-6,9-10,12-15,22H,2-3,7-8,11,16-18H2,1H3.
What are the key properties of N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine?
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 54804818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).