(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine

C19H29N — CID 141314175

IUPAC(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H](NCCCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H29N/c1-14-17-12-16(19(17,2)3)13-18(14)20-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,20H,7,10-13H2,1-3H3/t14-,16+,17-,18-/m0/s1
InChIKeyCKLBRIRSFHYONZ-RANZSIQMSA-N
MW271.45 g/mol
LogP4.28
Rot. Bonds5

About (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine

(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine (PubChem CID 141314175) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine
PubChem CID141314175
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H](NCCCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H29N/c1-14-17-12-16(19(17,2)3)13-18(14)20-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,20H,7,10-13H2,1-3H3/t14-,16+,17-,18-/m0/s1
InChIKeyCKLBRIRSFHYONZ-RANZSIQMSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine with MolForge

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Related Compounds

(1R,2R,5S)-2,6,6-trimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]bicyclo[3.1.1]heptan-3-amine
CID 170752611
(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 155105315
2,2-dimethyl-3-(3-phenylpropylamino)cyclobutan-1-ol
CID 112633261
2,4,4-trimethyl-N-(3-phenylpropyl)cyclohexan-1-amine
CID 81320617
3-ethyl-2-methyl-N-(4-phenylbutyl)cyclopentan-1-amine
CID 114333391
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
4-bromo-2-(2-oxo-5-phenylpentyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574694
2-(3-phenylpropylamino)cyclohexan-1-ol
CID 45358268
2,2-dimethyl-N-(3-phenylpropyl)cyclopentan-1-amine
CID 79864655
(1S,2S,3S,5R)-N-[(2,5-difluorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 142577384
N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 123762317
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine (CID 141314175) is (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine is C[C@@H]1[C@@H](NCCCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine?
The InChIKey is CKLBRIRSFHYONZ-RANZSIQMSA-N. The full InChI is InChI=1S/C19H29N/c1-14-17-12-16(19(17,2)3)13-18(14)20-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,20H,7,10-13H2,1-3H3/t14-,16+,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine?
(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine has a molecular weight of 271.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 141314175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).