N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine

C42H63N5O — CID 159061980

IUPACN-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine
SMILESCCN(C)c1ccccn1.CCNCC1CCCCC1.CCNCCc1ccc(Oc2ccccc2)cc1.CCNCc1ccccc1
InChIInChI=1S/C16H19NO.C9H19N.C9H13N.C8H12N2/c1-2-17-13-12-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15;2*1-2-10-8-9-6-4-3-5-7-9;1-3-10(2)8-6-4-5-7-9-8/h3-11,17H,2,12-13H2,1H3;9-10H,2-8H2,1H3;3-7,10H,2,8H2,1H3;4-7H,3H2,1-2H3
InChIKeyJYOXIGGXKSOCRN-UHFFFAOYSA-N
MW654.00 g/mol
LogP9.14
Rot. Bonds14

About N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine

N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine (PubChem CID 159061980) has the molecular formula C42H63N5O and a molecular weight of 654.00 g/mol. Its IUPAC name is N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine
PubChem CID159061980
Molecular FormulaC42H63N5O
Molecular Weight654.00 g/mol
Exact Mass653.50
IUPAC NameN-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine
SMILESCCN(C)c1ccccn1.CCNCC1CCCCC1.CCNCCc1ccc(Oc2ccccc2)cc1.CCNCc1ccccc1
InChIInChI=1S/C16H19NO.C9H19N.C9H13N.C8H12N2/c1-2-17-13-12-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15;2*1-2-10-8-9-6-4-3-5-7-9;1-3-10(2)8-6-4-5-7-9-8/h3-11,17H,2,12-13H2,1H3;9-10H,2-8H2,1H3;3-7,10H,2,8H2,1H3;4-7H,3H2,1-2H3
InChIKeyJYOXIGGXKSOCRN-UHFFFAOYSA-N
XLogP9.14
TPSA61.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.00
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-1-cyclobutylmethanamine;methanol
CID 170726729
2-(cyclohexylmethylamino)-N-methyl-N-pyridin-2-ylacetamide
CID 101057675
N-ethyl-N-methylpyridin-2-amine;hydrochloride
CID 175013921
N-[[4-[[6-(2-bicyclo[1.1.0]butanyl)-3-pyridinyl]oxy]phenyl]methyl]-2-phenylethanamine
CID 142876376
N-[[4-(2-phenylethyl)phenyl]methyl]ethanamine
CID 70892466
N-[(4-ethylcyclohexyl)methyl]-2-phenylethanamine
CID 55192739
1-cyclohexyl-N-[(4-phenylphenyl)methyl]methanamine
CID 43215570
2-[4-[[cyclopentylmethyl(methyl)amino]methyl]phenyl]-N-ethylethanamine
CID 105347717
3-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-pyridin-2-ylurea
CID 21433328
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440

Frequently Asked Questions

What is the IUPAC name of N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine?
The IUPAC name of N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine (CID 159061980) is N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine.
What is the SMILES notation for N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine?
The canonical SMILES for N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine is CCN(C)c1ccccn1.CCNCC1CCCCC1.CCNCCc1ccc(Oc2ccccc2)cc1.CCNCc1ccccc1.
What is the InChIKey of N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine?
The InChIKey is JYOXIGGXKSOCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C9H19N.C9H13N.C8H12N2/c1-2-17-13-12-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15;2*1-2-10-8-9-6-4-3-5-7-9;1-3-10(2)8-6-4-5-7-9-8/h3-11,17H,2,12-13H2,1H3;9-10H,2-8H2,1H3;3-7,10H,2,8H2,1H3;4-7H,3H2,1-2H3.
What are the key properties of N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine?
N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine has a molecular weight of 654.00 g/mol, XLogP of 9.14, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylethanamine;N-(cyclohexylmethyl)ethanamine;N-ethyl-N-methylpyridin-2-amine;N-ethyl-2-(4-phenoxyphenyl)ethanamine is sourced from PubChem (CID 159061980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).