(1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride

C17H27BClNO2 — CID 156772208

IUPAC(1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCC1(C)[C@H]2C[C@@H]3OB(C[C@@]4(N)C=CC=CC4)O[C@]3(C)[C@@H]1C2.Cl
InChIInChI=1S/C17H26BNO2.ClH/c1-15(2)12-9-13(15)16(3)14(10-12)20-18(21-16)11-17(19)7-5-4-6-8-17;/h4-7,12-14H,8-11,19H2,1-3H3;1H/t12-,13-,14+,16-,17-;/m1./s1
InChIKeyUKMNILKVFKWYEL-SSTOQXFRSA-N
MW323.67 g/mol
LogP3.35
Rot. Bonds2

About (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride

(1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride (PubChem CID 156772208) has the molecular formula C17H27BClNO2 and a molecular weight of 323.67 g/mol. Its IUPAC name is (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride
PubChem CID156772208
Molecular FormulaC17H27BClNO2
Molecular Weight323.67 g/mol
Exact Mass323.18
IUPAC Name(1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCC1(C)[C@H]2C[C@@H]3OB(C[C@@]4(N)C=CC=CC4)O[C@]3(C)[C@@H]1C2.Cl
InChIInChI=1S/C17H26BNO2.ClH/c1-15(2)12-9-13(15)16(3)14(10-12)20-18(21-16)11-17(19)7-5-4-6-8-17;/h4-7,12-14H,8-11,19H2,1-3H3;1H/t12-,13-,14+,16-,17-;/m1./s1
InChIKeyUKMNILKVFKWYEL-SSTOQXFRSA-N
XLogP3.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride (CID 156772208) is (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride is CC1(C)[C@H]2C[C@@H]3OB(C[C@@]4(N)C=CC=CC4)O[C@]3(C)[C@@H]1C2.Cl.
What is the InChIKey of (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride?
The InChIKey is UKMNILKVFKWYEL-SSTOQXFRSA-N. The full InChI is InChI=1S/C17H26BNO2.ClH/c1-15(2)12-9-13(15)16(3)14(10-12)20-18(21-16)11-17(19)7-5-4-6-8-17;/h4-7,12-14H,8-11,19H2,1-3H3;1H/t12-,13-,14+,16-,17-;/m1./s1.
What are the key properties of (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride?
(1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride has a molecular weight of 323.67 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]cyclohexa-2,4-dien-1-amine;hydrochloride is sourced from PubChem (CID 156772208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).