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

C17H27ClN2O — CID 81145002

IUPAC2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(C)CC2CCOCC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-13(2)19-11-15-4-5-17(16(18)10-15)20(3)12-14-6-8-21-9-7-14/h4-5,10,13-14,19H,6-9,11-12H2,1-3H3
InChIKeyZXHYNIDABMANLO-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.70
Rot. Bonds6

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

2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 81145002) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
PubChem CID81145002
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(C)CC2CCOCC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-13(2)19-11-15-4-5-17(16(18)10-15)20(3)12-14-6-8-21-9-7-14/h4-5,10,13-14,19H,6-9,11-12H2,1-3H3
InChIKeyZXHYNIDABMANLO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63711740
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397
2-chloro-N-(cyclopentylmethyl)-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149052
N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine
CID 62121051
4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082869
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
CID 107201277
N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline
CID 63711399
N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63713320
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81143682
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyloxan-4-amine
CID 107454373
3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol
CID 81150733
2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 81147194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (CID 81145002) is 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1ccc(N(C)CC2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is ZXHYNIDABMANLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)19-11-15-4-5-17(16(18)10-15)20(3)12-14-6-8-21-9-7-14/h4-5,10,13-14,19H,6-9,11-12H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(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 2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 81145002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).