(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine

C16H25NS — CID 99846801

IUPAC(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(CN[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)s1
InChIInChI=1S/C16H25NS/c1-11-5-6-13(18-11)10-17-14-9-12-7-8-16(14,4)15(12,2)3/h5-6,12,14,17H,7-10H2,1-4H3/t12-,14-,16-/m1/s1
InChIKeyPKKNCFQHEHWILZ-XNRPHZJLSA-N
MW263.45 g/mol
LogP4.36
Rot. Bonds3

About (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine

(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 99846801) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID99846801
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESCc1ccc(CN[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)s1
InChIInChI=1S/C16H25NS/c1-11-5-6-13(18-11)10-17-14-9-12-7-8-16(14,4)15(12,2)3/h5-6,12,14,17H,7-10H2,1-4H3/t12-,14-,16-/m1/s1
InChIKeyPKKNCFQHEHWILZ-XNRPHZJLSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 55221859
N-[(4,5-dibromothiophen-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 102832156
1,7,7-trimethyl-N-(pyridin-4-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 43222723
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104878460
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzene-1,2,3-triol
CID 103953120
(1S,2R,4S)-N-[(4-methoxyphenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 23619995
(1S,2S,4S)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 46831020
4-methyl-2-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]phenol
CID 63427518
(1R,2R,4R)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine;dihydrochloride
CID 118989555
(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 101269305
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
CID 65347721

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine (CID 99846801) is (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine is Cc1ccc(CN[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)s1.
What is the InChIKey of (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is PKKNCFQHEHWILZ-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H25NS/c1-11-5-6-13(18-11)10-17-14-9-12-7-8-16(14,4)15(12,2)3/h5-6,12,14,17H,7-10H2,1-4H3/t12-,14-,16-/m1/s1.
What are the key properties of (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 263.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 99846801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).