3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline

C17H27ClN2O — CID 63711397

IUPAC3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1c(Cl)cccc1N(C)CC1CCOCC1
InChIInChI=1S/C17H27ClN2O/c1-13(2)19-11-15-16(18)5-4-6-17(15)20(3)12-14-7-9-21-10-8-14/h4-6,13-14,19H,7-12H2,1-3H3
InChIKeyDQXGRUICBSOERX-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.70
Rot. Bonds6

About 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline

3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 63711397) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
PubChem CID63711397
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1c(Cl)cccc1N(C)CC1CCOCC1
InChIInChI=1S/C17H27ClN2O/c1-13(2)19-11-15-16(18)5-4-6-17(15)20(3)12-14-7-9-21-10-8-14/h4-6,13-14,19H,7-12H2,1-3H3
InChIKeyDQXGRUICBSOERX-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline 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 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (CID 63711397) is 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1c(Cl)cccc1N(C)CC1CCOCC1.
What is the InChIKey of 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is DQXGRUICBSOERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)19-11-15-16(18)5-4-6-17(15)20(3)12-14-7-9-21-10-8-14/h4-6,13-14,19H,7-12H2,1-3H3.
What are the key properties of 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 310.87 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63711397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).