4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline

C18H31ClN2 — CID 81143688

IUPAC4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
SMILESCC(N(C)c1ccc(CNC(C)(C)C)cc1Cl)C(C)(C)C
InChIInChI=1S/C18H31ClN2/c1-13(17(2,3)4)21(8)16-10-9-14(11-15(16)19)12-20-18(5,6)7/h9-11,13,20H,12H2,1-8H3
InChIKeyBQBKYAMCOXLVLA-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.10
Rot. Bonds4

About 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline

4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline (PubChem CID 81143688) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
PubChem CID81143688
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
SMILESCC(N(C)c1ccc(CNC(C)(C)C)cc1Cl)C(C)(C)C
InChIInChI=1S/C18H31ClN2/c1-13(17(2,3)4)21(8)16-10-9-14(11-15(16)19)12-20-18(5,6)7/h9-11,13,20H,12H2,1-8H3
InChIKeyBQBKYAMCOXLVLA-UHFFFAOYSA-N
XLogP5.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.10
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-(2-aminobutyl)-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81166458
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline
CID 63533449
4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 81143671
(1R)-1-[3-chloro-4-[3,3-dimethylbutan-2-yl(methyl)amino]phenyl]ethanol
CID 63372657
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146499
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614
N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148692
2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
CID 107481469
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-pentan-2-ylaniline
CID 63550593
N-(3,3-dimethylbutan-2-yl)-N,2-dimethyl-4-(propylaminomethyl)aniline
CID 63550642

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline (CID 81143688) is 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline is CC(N(C)c1ccc(CNC(C)(C)C)cc1Cl)C(C)(C)C.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline?
The InChIKey is BQBKYAMCOXLVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-13(17(2,3)4)21(8)16-10-9-14(11-15(16)19)12-20-18(5,6)7/h9-11,13,20H,12H2,1-8H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline?
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline has a molecular weight of 310.91 g/mol, XLogP of 5.10, 4 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-(3,3-dimethylbutan-2-yl)-N-methylaniline is sourced from PubChem (CID 81143688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).