(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C14H27NO — CID 98129574

IUPAC(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCCCCN[C@H]1[C@@H](O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C14H27NO/c1-5-6-9-15-11-10-7-8-14(4,12(11)16)13(10,2)3/h10-12,15-16H,5-9H2,1-4H3/t10-,11+,12+,14-/m0/s1
InChIKeyRCCQWTLKSKHQCZ-SFTQSGBHSA-N
MW225.38 g/mol
LogP2.56
Rot. Bonds4

About (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 98129574) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID98129574
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCCCCN[C@H]1[C@@H](O)[C@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C14H27NO/c1-5-6-9-15-11-10-7-8-14(4,12(11)16)13(10,2)3/h10-12,15-16H,5-9H2,1-4H3/t10-,11+,12+,14-/m0/s1
InChIKeyRCCQWTLKSKHQCZ-SFTQSGBHSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(1R,2R,3S,4R)-3-(2-hydroxyethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124768497
1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 7054096
1,7,7-trimethyl-3-(thiophen-2-ylmethylamino)bicyclo[2.2.1]heptan-2-ol
CID 14559512
(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
1,7,7-trimethyl-3-(2-phenylhydrazinyl)bicyclo[2.2.1]heptan-2-ol
CID 102377382
2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol
CID 11868345
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(1R,2S,3R,4S)-1,7,7-trimethyl-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]bicyclo[2.2.1]heptan-2-ol
CID 132556645
(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 15349595
N-butyl-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358985
N-butyl-4,4-dimethylcycloheptan-1-amine
CID 65082955

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 98129574) is (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CCCCN[C@H]1[C@@H](O)[C@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is RCCQWTLKSKHQCZ-SFTQSGBHSA-N. The full InChI is InChI=1S/C14H27NO/c1-5-6-9-15-11-10-7-8-14(4,12(11)16)13(10,2)3/h10-12,15-16H,5-9H2,1-4H3/t10-,11+,12+,14-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 225.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 98129574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).