N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine

C10H17N3 — CID 171539431

IUPACN'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine
SMILESNCCc1ccc(CNCN)cc1
InChIInChI=1S/C10H17N3/c11-6-5-9-1-3-10(4-2-9)7-13-8-12/h1-4,13H,5-8,11-12H2
InChIKeyCXPHFEQKMQKFGI-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.19
Rot. Bonds5

About N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine

N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine (PubChem CID 171539431) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine.

Molecular Properties

Compound NameN'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine
PubChem CID171539431
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC NameN'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine
SMILESNCCc1ccc(CNCN)cc1
InChIInChI=1S/C10H17N3/c11-6-5-9-1-3-10(4-2-9)7-13-8-12/h1-4,13H,5-8,11-12H2
InChIKeyCXPHFEQKMQKFGI-UHFFFAOYSA-N
XLogP0.19
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.19
H-Bond Donors ≤ 53
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

2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
N-[[4-(2-aminoethyl)phenyl]methyl]-2,2,3-trimethylbutan-1-amine
CID 114100591
N-[[4-(2-aminoethyl)phenyl]methyl]-2,3,3-trimethylbutan-1-amine
CID 83143292
N'-[[4-(2-silylethyl)phenyl]methyl]ethane-1,2-diamine
CID 123752632
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
N-benzylprop-2-en-1-amine;2-phenylethanamine
CID 70268529
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
2-[4-(2-aminoethyl)phenyl]acetaldehyde
CID 54152839
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
N-benzyl-1-phenylmethanamine;3-phenylpropan-1-amine
CID 70449343

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine?
The IUPAC name of N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine (CID 171539431) is N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine.
What is the SMILES notation for N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine?
The canonical SMILES for N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine is NCCc1ccc(CNCN)cc1.
What is the InChIKey of N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine?
The InChIKey is CXPHFEQKMQKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c11-6-5-9-1-3-10(4-2-9)7-13-8-12/h1-4,13H,5-8,11-12H2.
What are the key properties of N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine?
N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine has a molecular weight of 179.27 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2-aminoethyl)phenyl]methyl]methanediamine is sourced from PubChem (CID 171539431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).