(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C16H29NO — CID 113302658

IUPAC(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCCOCC2CC2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H29NO/c1-15(2)13-6-7-16(3,10-13)14(15)17-8-9-18-11-12-4-5-12/h12-14,17H,4-11H2,1-3H3/t13-,14?,16+/m0/s1
InChIKeyBKTWCCGBGDXCFQ-XWDNMSNZSA-N
MW251.41 g/mol
LogP3.22
Rot. Bonds6

About (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 113302658) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID113302658
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(NCCOCC2CC2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H29NO/c1-15(2)13-6-7-16(3,10-13)14(15)17-8-9-18-11-12-4-5-12/h12-14,17H,4-11H2,1-3H3/t13-,14?,16+/m0/s1
InChIKeyBKTWCCGBGDXCFQ-XWDNMSNZSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-N-(2-methoxyethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400162
(1R,4S)-1,3,3-trimethyl-N-[(4-methylcyclohexyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115400799
(1R,4S)-1,3,3-trimethyl-N-(3-propan-2-yloxypropyl)bicyclo[2.2.1]heptan-2-amine
CID 113302687
methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 115400634
N-(2-tert-butylsulfonylethyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103902212
(1R,4S)-1,3,3-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
CID 115400230
N,N-dimethyl-2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanesulfonamide
CID 106335983
(1S,2S,4S)-N,1,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 98136525
2,2-dimethyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanenitrile
CID 65253736
4,4-dimethyl-1-[[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]cyclohexan-1-ol
CID 115400849
(1R,4S)-N-(1-cyclopropylpropan-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400818
(1R,4S)-N-(1-methoxypropan-2-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400260

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 113302658) is (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(NCCOCC2CC2)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is BKTWCCGBGDXCFQ-XWDNMSNZSA-N. The full InChI is InChI=1S/C16H29NO/c1-15(2)13-6-7-16(3,10-13)14(15)17-8-9-18-11-12-4-5-12/h12-14,17H,4-11H2,1-3H3/t13-,14?,16+/m0/s1.
What are the key properties of (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 251.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 113302658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).