N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine

C16H26N2 — CID 62575926

IUPACN-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine
SMILESCCN(CCNCC1CCCC1)c1ccccc1
InChIInChI=1S/C16H26N2/c1-2-18(16-10-4-3-5-11-16)13-12-17-14-15-8-6-7-9-15/h3-5,10-11,15,17H,2,6-9,12-14H2,1H3
InChIKeyMXMPGLHQMDEWRP-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.29
Rot. Bonds7

About N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine

N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine (PubChem CID 62575926) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine
PubChem CID62575926
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine
SMILESCCN(CCNCC1CCCC1)c1ccccc1
InChIInChI=1S/C16H26N2/c1-2-18(16-10-4-3-5-11-16)13-12-17-14-15-8-6-7-9-15/h3-5,10-11,15,17H,2,6-9,12-14H2,1H3
InChIKeyMXMPGLHQMDEWRP-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.29
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'-butyl-N-(cyclohexylmethyl)-N'-phenylethane-1,2-diamine
CID 64585447
N-(cyclopropylmethyl)-N'-ethyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 61077282
N'-benzyl-N-(cyclohexylmethyl)-N'-ethylethane-1,2-diamine
CID 63503034
N'-ethyl-N-heptyl-N'-phenylethane-1,2-diamine
CID 54806414
N'-ethyl-N'-phenyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55085608
N-(cyclopentylmethyl)-N'-methyl-N'-(3-methylphenyl)ethane-1,2-diamine
CID 62554220
N'-ethyl-N-(2-methylsulfonylethyl)-N'-phenylethane-1,2-diamine
CID 62573370
N-(cyclopentylmethyl)-N'-ethyl-N'-(furan-2-ylmethyl)ethane-1,2-diamine
CID 62556677
N-(cyclopentylmethyl)-N'-ethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62556471
N-(cyclohexylmethyl)-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 55197401
N-(cyclohexylmethyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 62554245
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111768034

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The IUPAC name of N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine (CID 62575926) is N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine is CCN(CCNCC1CCCC1)c1ccccc1.
What is the InChIKey of N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The InChIKey is MXMPGLHQMDEWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-2-18(16-10-4-3-5-11-16)13-12-17-14-15-8-6-7-9-15/h3-5,10-11,15,17H,2,6-9,12-14H2,1H3.
What are the key properties of N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine has a molecular weight of 246.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N'-ethyl-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 62575926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).