[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine

C21H28N4 — CID 165139370

IUPAC[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine
SMILESC=C(N[C@@H](c1ccccc1)c1ccc(C(N)N)cc1)C1CCCN1C
InChIInChI=1S/C21H28N4/c1-15(19-9-6-14-25(19)2)24-20(16-7-4-3-5-8-16)17-10-12-18(13-11-17)21(22)23/h3-5,7-8,10-13,19-21,24H,1,6,9,14,22-23H2,2H3/t19?,20-/m0/s1
InChIKeyRALLBTBKQXEYJI-ANYOKISRSA-N
MW336.48 g/mol
LogP2.89
Rot. Bonds6

About [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine

[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine (PubChem CID 165139370) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine.

Molecular Properties

Compound Name[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine
PubChem CID165139370
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine
SMILESC=C(N[C@@H](c1ccccc1)c1ccc(C(N)N)cc1)C1CCCN1C
InChIInChI=1S/C21H28N4/c1-15(19-9-6-14-25(19)2)24-20(16-7-4-3-5-8-16)17-10-12-18(13-11-17)21(22)23/h3-5,7-8,10-13,19-21,24H,1,6,9,14,22-23H2,2H3/t19?,20-/m0/s1
InChIKeyRALLBTBKQXEYJI-ANYOKISRSA-N
XLogP2.89
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine
CID 165139008
(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine
CID 171097602
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine
CID 171097235
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine
CID 171097257
[(1S,2S)-2-[(2S)-1-methylpyrrolidine-2-carbonyl]oxy-1,2-diphenylethyl] (2S)-1-methylpyrrolidine-2-carboxylate
CID 25157488
[4-[methylamino(phenyl)methyl]phenyl]methanediamine
CID 165139654
N-benzhydryl-1-methylpiperidine-3-carboxamide
CID 132650365
2-amino-1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 115012177
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine?
The IUPAC name of [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine (CID 165139370) is [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine.
What is the SMILES notation for [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine?
The canonical SMILES for [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine is C=C(N[C@@H](c1ccccc1)c1ccc(C(N)N)cc1)C1CCCN1C.
What is the InChIKey of [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine?
The InChIKey is RALLBTBKQXEYJI-ANYOKISRSA-N. The full InChI is InChI=1S/C21H28N4/c1-15(19-9-6-14-25(19)2)24-20(16-7-4-3-5-8-16)17-10-12-18(13-11-17)21(22)23/h3-5,7-8,10-13,19-21,24H,1,6,9,14,22-23H2,2H3/t19?,20-/m0/s1.
What are the key properties of [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine?
[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine has a molecular weight of 336.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine is sourced from PubChem (CID 165139370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).