4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline

C18H29ClN2 — CID 81143671

IUPAC4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline
SMILESCC(C)CN(c1ccc(CNC(C)(C)C)cc1Cl)C1CC1
InChIInChI=1S/C18H29ClN2/c1-13(2)12-21(15-7-8-15)17-9-6-14(10-16(17)19)11-20-18(3,4)5/h6,9-10,13,15,20H,7-8,11-12H2,1-5H3
InChIKeyNLDPUAVWERLNQO-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.85
Rot. Bonds6

About 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline

4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline (PubChem CID 81143671) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline
PubChem CID81143671
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline
SMILESCC(C)CN(c1ccc(CNC(C)(C)C)cc1Cl)C1CC1
InChIInChI=1S/C18H29ClN2/c1-13(2)12-21(15-7-8-15)17-9-6-14(10-16(17)19)11-20-18(3,4)5/h6,9-10,13,15,20H,7-8,11-12H2,1-5H3
InChIKeyNLDPUAVWERLNQO-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

Computed Properties (RDKit)

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

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Related Compounds

4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline
CID 81148121
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81143682
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688
3-chloro-4-[cyclopropyl(2-methylpropyl)amino]benzaldehyde
CID 81145699
2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
CID 107481469
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
2-chloro-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
CID 81149000
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 81143074
4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 114849913
2-chloro-N-cyclohexyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 81148757
4-[(tert-butylamino)methyl]-N-cyclopropyl-N-propylaniline
CID 63059830

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline (CID 81143671) is 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline is CC(C)CN(c1ccc(CNC(C)(C)C)cc1Cl)C1CC1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline?
The InChIKey is NLDPUAVWERLNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13(2)12-21(15-7-8-15)17-9-6-14(10-16(17)19)11-20-18(3,4)5/h6,9-10,13,15,20H,7-8,11-12H2,1-5H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline?
4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline 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 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline is sourced from PubChem (CID 81143671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).