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

C16H25ClN2O — CID 114848952

IUPAC4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1cc(Cl)ccc1N(C)CC1CCCO1
InChIInChI=1S/C16H25ClN2O/c1-12(2)18-10-13-9-14(17)6-7-16(13)19(3)11-15-5-4-8-20-15/h6-7,9,12,15,18H,4-5,8,10-11H2,1-3H3
InChIKeyBKZGQFUUEGEQMM-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.45
Rot. Bonds6

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

4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 114848952) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
PubChem CID114848952
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1cc(Cl)ccc1N(C)CC1CCCO1
InChIInChI=1S/C16H25ClN2O/c1-12(2)18-10-13-9-14(17)6-7-16(13)19(3)11-15-5-4-8-20-15/h6-7,9,12,15,18H,4-5,8,10-11H2,1-3H3
InChIKeyBKZGQFUUEGEQMM-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(ethylaminomethyl)-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848960
4-chloro-N-methyl-2-(methylaminomethyl)-N-(oxan-2-ylmethyl)aniline
CID 114848966
2-(2-aminobutyl)-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861239
5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114849013
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-[(propan-2-ylamino)methyl]aniline
CID 114851500
5-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848953
5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 61432414
5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 114925937
2-(2-aminobutyl)-5-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861241
2-[4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]anilino]-N-cyclopropylacetamide
CID 114850143
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81149095
5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-6-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62293192

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (CID 114848952) is 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1cc(Cl)ccc1N(C)CC1CCCO1.
What is the InChIKey of 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is BKZGQFUUEGEQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-12(2)18-10-13-9-14(17)6-7-16(13)19(3)11-15-5-4-8-20-15/h6-7,9,12,15,18H,4-5,8,10-11H2,1-3H3.
What are the key properties of 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 296.84 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 114848952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).