N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine

C13H17Cl2NO — CID 54906440

IUPACN-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
SMILESClc1ccc(CNCC2CCCOC2)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c14-12-4-3-10(6-13(12)15)7-16-8-11-2-1-5-17-9-11/h3-4,6,11,16H,1-2,5,7-9H2
InChIKeyRLBCKDJIFHQJBO-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.51
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine

N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine (PubChem CID 54906440) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
PubChem CID54906440
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
SMILESClc1ccc(CNCC2CCCOC2)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c14-12-4-3-10(6-13(12)15)7-16-8-11-2-1-5-17-9-11/h3-4,6,11,16H,1-2,5,7-9H2
InChIKeyRLBCKDJIFHQJBO-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 83235438
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906123
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782
N-[(4-cyclopropylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 79978645
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 55147927
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
N-(furan-3-ylmethyl)-1-(oxan-3-yl)methanamine
CID 63001698
N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline
CID 61019907
N-[(6-methoxy-3-pyridinyl)methyl]-1-(oxan-3-yl)methanamine
CID 55241639
N-[(4-chlorothiophen-2-yl)methyl]-1-(oxan-3-yl)methanamine
CID 79419740
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61019678

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine (CID 54906440) is N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine is Clc1ccc(CNCC2CCCOC2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
The InChIKey is RLBCKDJIFHQJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c14-12-4-3-10(6-13(12)15)7-16-8-11-2-1-5-17-9-11/h3-4,6,11,16H,1-2,5,7-9H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine?
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine has a molecular weight of 274.19 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 54906440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).