4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline

C14H21ClN2O — CID 79582408

IUPAC4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
SMILESCN(Cc1cc(Cl)ccc1N)CC1CCOCC1
InChIInChI=1S/C14H21ClN2O/c1-17(9-11-4-6-18-7-5-11)10-12-8-13(15)2-3-14(12)16/h2-3,8,11H,4-7,9-10,16H2,1H3
InChIKeyLGNQJYPZVKSAIO-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.78
Rot. Bonds4

About 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline

4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline (PubChem CID 79582408) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
PubChem CID79582408
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
SMILESCN(Cc1cc(Cl)ccc1N)CC1CCOCC1
InChIInChI=1S/C14H21ClN2O/c1-17(9-11-4-6-18-7-5-11)10-12-8-13(15)2-3-14(12)16/h2-3,8,11H,4-7,9-10,16H2,1H3
InChIKeyLGNQJYPZVKSAIO-UHFFFAOYSA-N
XLogP2.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 55227188
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 82980475
2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 62385324
4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
CID 79582729
5-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 63632089
4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
4-chloro-2-methoxy-6-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 104645244
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 120851650
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 77083300
3-[[methyl(oxan-4-ylmethyl)amino]methyl]quinolin-2-amine
CID 63711975
[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid
CID 63713504
4-chloro-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
CID 79582315

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline?
The IUPAC name of 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline (CID 79582408) is 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline.
What is the SMILES notation for 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline?
The canonical SMILES for 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline is CN(Cc1cc(Cl)ccc1N)CC1CCOCC1.
What is the InChIKey of 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline?
The InChIKey is LGNQJYPZVKSAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17(9-11-4-6-18-7-5-11)10-12-8-13(15)2-3-14(12)16/h2-3,8,11H,4-7,9-10,16H2,1H3.
What are the key properties of 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline?
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline has a molecular weight of 268.79 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline is sourced from PubChem (CID 79582408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).