(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine

C13H16ClN3 — CID 71129624

IUPAC(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine
SMILESC[C@@H]1C2N=C(N)NC2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-7-10(8-3-2-4-9(14)5-8)6-11-12(7)17-13(15)16-11/h2-5,7,10-12H,6H2,1H3,(H3,15,16,17)/t7-,10-,11?,12?/m0/s1
InChIKeyOIGYYSYEZPURHT-UDGUHVCISA-N
MW249.75 g/mol
LogP2.12
Rot. Bonds1

About (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine

(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine (PubChem CID 71129624) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine.

Molecular Properties

Compound Name(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine
PubChem CID71129624
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine
SMILESC[C@@H]1C2N=C(N)NC2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-7-10(8-3-2-4-9(14)5-8)6-11-12(7)17-13(15)16-11/h2-5,7,10-12H,6H2,1H3,(H3,15,16,17)/t7-,10-,11?,12?/m0/s1
InChIKeyOIGYYSYEZPURHT-UDGUHVCISA-N
XLogP2.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine
CID 71129625
1-chloro-3-[(1R,2S)-2-cyclopropylcyclopropyl]benzene
CID 54091231
1-[(1R,2R)-2-bromocyclopropyl]-3-chlorobenzene
CID 15269278
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
trans-(1S,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 131139995
2-(3-chlorophenyl)cyclobutan-1-ol
CID 126971921
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione
CID 23102371
4-amino-5-(3-chlorophenyl)-1,5-dihydroimidazol-2-one
CID 79960805
2-(3-chlorophenyl)-4-methyl-6-oxabicyclo[3.1.0]hexane
CID 90346557
2-(3-chlorophenyl)-4-propan-2-ylcyclohexan-1-amine
CID 81014080
2-(3-chlorophenyl)cyclohexan-1-ol
CID 14382197

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
The IUPAC name of (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine (CID 71129624) is (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine.
What is the SMILES notation for (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
The canonical SMILES for (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine is C[C@@H]1C2N=C(N)NC2C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
The InChIKey is OIGYYSYEZPURHT-UDGUHVCISA-N. The full InChI is InChI=1S/C13H16ClN3/c1-7-10(8-3-2-4-9(14)5-8)6-11-12(7)17-13(15)16-11/h2-5,7,10-12H,6H2,1H3,(H3,15,16,17)/t7-,10-,11?,12?/m0/s1.
What are the key properties of (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine?
(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine has a molecular weight of 249.75 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-amine is sourced from PubChem (CID 71129624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).