[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone

C18H21N3O — CID 66552957

IUPAC[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone
SMILESNc1ccc(C(=O)c2ccccc2)cc1NC[C@H]1CCNC1
InChIInChI=1S/C18H21N3O/c19-16-7-6-15(18(22)14-4-2-1-3-5-14)10-17(16)21-12-13-8-9-20-11-13/h1-7,10,13,20-21H,8-9,11-12,19H2/t13-/m0/s1
InChIKeyGYVLMTNJBFAVHI-ZDUSSCGKSA-N
MW295.39 g/mol
LogP2.52
Rot. Bonds5

About [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone

[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone (PubChem CID 66552957) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone
PubChem CID66552957
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone
SMILESNc1ccc(C(=O)c2ccccc2)cc1NC[C@H]1CCNC1
InChIInChI=1S/C18H21N3O/c19-16-7-6-15(18(22)14-4-2-1-3-5-14)10-17(16)21-12-13-8-9-20-11-13/h1-7,10,13,20-21H,8-9,11-12,19H2/t13-/m0/s1
InChIKeyGYVLMTNJBFAVHI-ZDUSSCGKSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
CID 66552910
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
N-(pyrrolidin-3-ylmethyl)aniline
CID 12889914
3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid
CID 129252591
2-(pyrrolidin-3-ylmethylamino)benzonitrile
CID 80563808
4-amino-3-(cyclobutylmethylamino)-N-methylbenzamide
CID 63357593
N-(pyrrolidin-3-ylmethyl)naphthalene-2-carboxamide
CID 80564611
5-chloro-2-(pyrrolidin-3-ylmethylamino)benzamide
CID 80564049
2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 80563795
3-fluoro-4-(2-pyrrolidin-3-ylethylamino)benzamide
CID 63623074
1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117235769

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone?
The IUPAC name of [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone (CID 66552957) is [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone?
The canonical SMILES for [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone is Nc1ccc(C(=O)c2ccccc2)cc1NC[C@H]1CCNC1.
What is the InChIKey of [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone?
The InChIKey is GYVLMTNJBFAVHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O/c19-16-7-6-15(18(22)14-4-2-1-3-5-14)10-17(16)21-12-13-8-9-20-11-13/h1-7,10,13,20-21H,8-9,11-12,19H2/t13-/m0/s1.
What are the key properties of [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone?
[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone has a molecular weight of 295.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 66552957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).