4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline

C13H19ClN2O — CID 61430964

IUPAC4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
SMILESCN(Cc1cc(N)ccc1Cl)CC1CCCO1
InChIInChI=1S/C13H19ClN2O/c1-16(9-12-3-2-6-17-12)8-10-7-11(15)4-5-13(10)14/h4-5,7,12H,2-3,6,8-9,15H2,1H3
InChIKeyCLUICEFEXWZUFN-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.53
Rot. Bonds4

About 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline

4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline (PubChem CID 61430964) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
PubChem CID61430964
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
SMILESCN(Cc1cc(N)ccc1Cl)CC1CCCO1
InChIInChI=1S/C13H19ClN2O/c1-16(9-12-3-2-6-17-12)8-10-7-11(15)4-5-13(10)14/h4-5,7,12H,2-3,6,8-9,15H2,1H3
InChIKeyCLUICEFEXWZUFN-UHFFFAOYSA-N
XLogP2.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.53
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

4-ethoxy-3-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 61431598
4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 113305279
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 77096960
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
3-[[methyl(oxolan-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 62469789
5-amino-2-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61430467
4-methyl-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 82978354
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86911707
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
4-chloro-3-[[cyclopropyl(methyl)amino]methyl]aniline
CID 43264518

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline?
The IUPAC name of 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline (CID 61430964) is 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline.
What is the SMILES notation for 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline?
The canonical SMILES for 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline is CN(Cc1cc(N)ccc1Cl)CC1CCCO1.
What is the InChIKey of 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline?
The InChIKey is CLUICEFEXWZUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-16(9-12-3-2-6-17-12)8-10-7-11(15)4-5-13(10)14/h4-5,7,12H,2-3,6,8-9,15H2,1H3.
What are the key properties of 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline?
4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline has a molecular weight of 254.76 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline is sourced from PubChem (CID 61430964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).