(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine

C16H31NO — CID 113302687

IUPAC(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine
SMILESCC(C)OCCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C16H31NO/c1-12(2)18-10-6-9-17-14-15(3,4)13-7-8-16(14,5)11-13/h12-14,17H,6-11H2,1-5H3/t13-,14?,16+/m0/s1
InChIKeyDHDRNJILJXNGKH-XWDNMSNZSA-N
MW253.43 g/mol
LogP3.61
Rot. Bonds6

About (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine

(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine (PubChem CID 113302687) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine
PubChem CID113302687
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine
SMILESCC(C)OCCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C16H31NO/c1-12(2)18-10-6-9-17-14-15(3,4)13-7-8-16(14,5)11-13/h12-14,17H,6-11H2,1-5H3/t13-,14?,16+/m0/s1
InChIKeyDHDRNJILJXNGKH-XWDNMSNZSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N'-propan-2-yl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 106040859
(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400162
N',N'-di(propan-2-yl)-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
CID 115400247
methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 115400634
(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302658
N-(3-ethylsulfanylpropyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113473531
N-[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]methanesulfonamide
CID 103894738
2,2-dimethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanenitrile
CID 65253736
N-(2,4-dimethylpentyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 114200148
(1R,4S)-N-(1-methoxypropan-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400260
(1R,4S)-1,3,3-trimethyl-N-[(4-methylcyclohexyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115400799
(1R,4S)-N-(1-cyclopropylpropan-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400818

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine (CID 113302687) is (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine is CC(C)OCCCNC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine?
The InChIKey is DHDRNJILJXNGKH-XWDNMSNZSA-N. The full InChI is InChI=1S/C16H31NO/c1-12(2)18-10-6-9-17-14-15(3,4)13-7-8-16(14,5)11-13/h12-14,17H,6-11H2,1-5H3/t13-,14?,16+/m0/s1.
What are the key properties of (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine?
(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine has a molecular weight of 253.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 113302687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).