(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C17H24ClN — CID 155105315

IUPAC(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H](NCc2cccc(Cl)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H24ClN/c1-11-15-8-13(17(15,2)3)9-16(11)19-10-12-5-4-6-14(18)7-12/h4-7,11,13,15-16,19H,8-10H2,1-3H3/t11-,13+,15-,16-/m0/s1
InChIKeyGCVDAPXBXSZZBP-YOENINGUSA-N
MW277.84 g/mol
LogP4.50
Rot. Bonds3

About (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 155105315) has the molecular formula C17H24ClN and a molecular weight of 277.84 g/mol. Its IUPAC name is (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID155105315
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC Name(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H](NCc2cccc(Cl)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H24ClN/c1-11-15-8-13(17(15,2)3)9-16(11)19-10-12-5-4-6-14(18)7-12/h4-7,11,13,15-16,19H,8-10H2,1-3H3/t11-,13+,15-,16-/m0/s1
InChIKeyGCVDAPXBXSZZBP-YOENINGUSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine with MolForge

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Related Compounds

(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 142577384
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602
(1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 71569286
N-[(3-chlorophenyl)methyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 79928164
2-[[3-[[[(2S)-1-(3-chlorophenyl)-3-(dimethylamino)propan-2-yl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide
CID 67153432
(1S,2R,6R,7S,8R)-N-[(3-chlorophenyl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 15523767
(1R,2R,6S,7S,8R)-N-[(3-chlorophenyl)methyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 18557367
3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione
CID 167996876
(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 141486185
3-[(3-chlorophenyl)methoxy]-N-ethyl-2,2-dimethylcyclobutan-1-amine
CID 66349862
N-[(3-chlorophenyl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108898698
(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232275

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 155105315) is (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is C[C@@H]1[C@@H](NCc2cccc(Cl)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is GCVDAPXBXSZZBP-YOENINGUSA-N. The full InChI is InChI=1S/C17H24ClN/c1-11-15-8-13(17(15,2)3)9-16(11)19-10-12-5-4-6-14(18)7-12/h4-7,11,13,15-16,19H,8-10H2,1-3H3/t11-,13+,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 277.84 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 155105315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).