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

C17H27ClN2O — CID 114849013

IUPAC5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCCN(CC1CCCO1)c1cc(Cl)ccc1CNC(C)C
InChIInChI=1S/C17H27ClN2O/c1-4-20(12-16-6-5-9-21-16)17-10-15(18)8-7-14(17)11-19-13(2)3/h7-8,10,13,16,19H,4-6,9,11-12H2,1-3H3
InChIKeySBMCIXHQWJOXRS-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.84
Rot. Bonds7

About 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline

5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (PubChem CID 114849013) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
PubChem CID114849013
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
SMILESCCN(CC1CCCO1)c1cc(Cl)ccc1CNC(C)C
InChIInChI=1S/C17H27ClN2O/c1-4-20(12-16-6-5-9-21-16)17-10-15(18)8-7-14(17)11-19-13(2)3/h7-8,10,13,16,19H,4-6,9,11-12H2,1-3H3
InChIKeySBMCIXHQWJOXRS-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bromomethyl)-5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 107081294
4-chloro-N-methyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848952
5-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848953
5-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114848827
2-(2-aminobutyl)-5-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861241
5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 61432414
4-(chloromethyl)-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62125297
4-[(cyclopropylamino)methyl]-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62122414
4-chloro-2-(ethylaminomethyl)-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848960
2-(2-aminoethyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 55234846
5-chloro-N-methyl-N-(oxolan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 114925937
4-(aminomethyl)-N-ethyl-2,3-difluoro-N-(oxolan-2-ylmethyl)aniline
CID 107932790

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline (CID 114849013) is 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is CCN(CC1CCCO1)c1cc(Cl)ccc1CNC(C)C.
What is the InChIKey of 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
The InChIKey is SBMCIXHQWJOXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-4-20(12-16-6-5-9-21-16)17-10-15(18)8-7-14(17)11-19-13(2)3/h7-8,10,13,16,19H,4-6,9,11-12H2,1-3H3.
What are the key properties of 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline?
5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline has a molecular weight of 310.87 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 114849013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).