2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline

C18H29ClN2 — CID 63551010

IUPAC2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CC1)c1cccc(Cl)c1CNC(C)(C)C
InChIInChI=1S/C18H29ClN2/c1-13(2)21(12-14-9-10-14)17-8-6-7-16(19)15(17)11-20-18(3,4)5/h6-8,13-14,20H,9-12H2,1-5H3
InChIKeyGUFPVZIXCKMWQK-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.85
Rot. Bonds6

About 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline

2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline (PubChem CID 63551010) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline
PubChem CID63551010
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CC1)c1cccc(Cl)c1CNC(C)(C)C
InChIInChI=1S/C18H29ClN2/c1-13(2)21(12-14-9-10-14)17-8-6-7-16(19)15(17)11-20-18(3,4)5/h6-8,13-14,20H,9-12H2,1-5H3
InChIKeyGUFPVZIXCKMWQK-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(cyclopropylmethyl)-2-(ethylaminomethyl)-N-propan-2-ylaniline
CID 54999469
2-[2-[(tert-butylamino)methyl]-3-chloro-N-propan-2-ylanilino]acetamide
CID 63072064
2-[(tert-butylamino)methyl]-3-chloro-N-cyclopentyl-N-methylaniline
CID 63552442
5-bromo-2-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 63550636
3-chloro-N-(cyclohexylmethyl)-N-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 63553038
N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63698868
2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986284
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397
3-chloro-N-(cyclobutylmethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 63552343
2-[2-[(tert-butylamino)methyl]-3-chloro-N-methylanilino]-N,N-dimethylacetamide
CID 63060390
2-chloro-6-[piperidin-4-ylmethyl(propan-2-yl)amino]benzamide
CID 79703789
N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 63813329

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline (CID 63551010) is 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline is CC(C)N(CC1CC1)c1cccc(Cl)c1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
The InChIKey is GUFPVZIXCKMWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13(2)21(12-14-9-10-14)17-8-6-7-16(19)15(17)11-20-18(3,4)5/h6-8,13-14,20H,9-12H2,1-5H3.
What are the key properties of 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline?
2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline has a molecular weight of 308.90 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 63551010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).