N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine

C13H23N3 — CID 146614516

IUPACN'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine
SMILESCCCCN(CCN)C(N)c1ccccc1
InChIInChI=1S/C13H23N3/c1-2-3-10-16(11-9-14)13(15)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,14-15H2,1H3
InChIKeyNSTMKYVFDJWRGD-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.70
Rot. Bonds7

About N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine

N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine (PubChem CID 146614516) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine
PubChem CID146614516
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine
SMILESCCCCN(CCN)C(N)c1ccccc1
InChIInChI=1S/C13H23N3/c1-2-3-10-16(11-9-14)13(15)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,14-15H2,1H3
InChIKeyNSTMKYVFDJWRGD-UHFFFAOYSA-N
XLogP1.70
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[benzhydryl(butyl)amino]propan-1-ol
CID 56583759
N'-(1-phenylprop-2-enyl)-N'-propylethane-1,2-diamine
CID 173045613
azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 174860139
N,N-diethylpentan-1-amine;1-phenylethanamine
CID 175350280
(1S,2S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 14112556
(1S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 70156546
2-N-butan-2-yl-2-N-butyl-1-phenylpropane-1,2-diamine
CID 55004777
2-[butyl(ethyl)amino]-2-phenylacetamide
CID 82041318
(1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol;hydrochloride
CID 169438778
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437
N',N'-bis(bromomethyl)-1-phenylmethanediamine
CID 70448519
N,N-dibutyl-4,4-diphenylbutan-1-amine
CID 3026479

Frequently Asked Questions

What is the IUPAC name of N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine?
The IUPAC name of N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine (CID 146614516) is N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine.
What is the SMILES notation for N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine?
The canonical SMILES for N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine is CCCCN(CCN)C(N)c1ccccc1.
What is the InChIKey of N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine?
The InChIKey is NSTMKYVFDJWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-2-3-10-16(11-9-14)13(15)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,14-15H2,1H3.
What are the key properties of N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine?
N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(phenyl)methyl]-N'-butylethane-1,2-diamine is sourced from PubChem (CID 146614516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).