[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C16H25N3O — CID 100635678

IUPAC[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCC[C@H](C)Nc1ccc(C(=O)N2CCCC2)cc1N
InChIInChI=1S/C16H25N3O/c1-3-6-12(2)18-15-8-7-13(11-14(15)17)16(20)19-9-4-5-10-19/h7-8,11-12,18H,3-6,9-10,17H2,1-2H3/t12-/m0/s1
InChIKeyLABHOUBKITZYCM-LBPRGKRZSA-N
MW275.40 g/mol
LogP3.11
Rot. Bonds5

About [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100635678) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100635678
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCC[C@H](C)Nc1ccc(C(=O)N2CCCC2)cc1N
InChIInChI=1S/C16H25N3O/c1-3-6-12(2)18-15-8-7-13(11-14(15)17)16(20)19-9-4-5-10-19/h7-8,11-12,18H,3-6,9-10,17H2,1-2H3/t12-/m0/s1
InChIKeyLABHOUBKITZYCM-LBPRGKRZSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
3-amino-N,N-dimethyl-4-(pentan-2-ylamino)benzamide
CID 82989916
3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
CID 99919199
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635993
(4-amino-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 162420392
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100626134
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
3-amino-4-[[(2R)-butan-2-yl]amino]-N-cyclopropylbenzamide
CID 100619856
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 100635678) is [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is CCC[C@H](C)Nc1ccc(C(=O)N2CCCC2)cc1N.
What is the InChIKey of [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is LABHOUBKITZYCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-6-12(2)18-15-8-7-13(11-14(15)17)16(20)19-9-4-5-10-19/h7-8,11-12,18H,3-6,9-10,17H2,1-2H3/t12-/m0/s1.
What are the key properties of [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 275.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100635678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).