(1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine

C19H28ClN — CID 137473749

IUPAC(1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine
SMILESCC1CC2CC(C)(C)CC(Cl)(C2)C1C(N)c1ccccc1
InChIInChI=1S/C19H28ClN/c1-13-9-14-10-18(2,3)12-19(20,11-14)16(13)17(21)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12,21H2,1-3H3
InChIKeyWAVLQEPMYCVNJB-UHFFFAOYSA-N
MW305.89 g/mol
LogP5.15
Rot. Bonds2

About (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine

(1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine (PubChem CID 137473749) has the molecular formula C19H28ClN and a molecular weight of 305.89 g/mol. Its IUPAC name is (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine.

Molecular Properties

Compound Name(1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine
PubChem CID137473749
Molecular FormulaC19H28ClN
Molecular Weight305.89 g/mol
Exact Mass305.19
IUPAC Name(1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine
SMILESCC1CC2CC(C)(C)CC(Cl)(C2)C1C(N)c1ccccc1
InChIInChI=1S/C19H28ClN/c1-13-9-14-10-18(2,3)12-19(20,11-14)16(13)17(21)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12,21H2,1-3H3
InChIKeyWAVLQEPMYCVNJB-UHFFFAOYSA-N
XLogP5.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine?
The IUPAC name of (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine (CID 137473749) is (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine.
What is the SMILES notation for (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine?
The canonical SMILES for (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine is CC1CC2CC(C)(C)CC(Cl)(C2)C1C(N)c1ccccc1.
What is the InChIKey of (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine?
The InChIKey is WAVLQEPMYCVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN/c1-13-9-14-10-18(2,3)12-19(20,11-14)16(13)17(21)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12,21H2,1-3H3.
What are the key properties of (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine?
(1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine has a molecular weight of 305.89 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3,7,7-trimethyl-2-bicyclo[3.3.1]nonanyl)-phenylmethanamine is sourced from PubChem (CID 137473749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).