2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline

C17H29ClN2 — CID 63533449

IUPAC2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline
SMILESCCNC(C)c1ccc(N(C)C(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C17H29ClN2/c1-8-19-12(2)14-9-10-16(15(18)11-14)20(7)13(3)17(4,5)6/h9-13,19H,8H2,1-7H3
InChIKeyPFBKWUKLPXYEBQ-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.88
Rot. Bonds5

About 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline

2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline (PubChem CID 63533449) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline
PubChem CID63533449
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline
SMILESCCNC(C)c1ccc(N(C)C(C)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C17H29ClN2/c1-8-19-12(2)14-9-10-16(15(18)11-14)20(7)13(3)17(4,5)6/h9-13,19H,8H2,1-7H3
InChIKeyPFBKWUKLPXYEBQ-UHFFFAOYSA-N
XLogP4.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.88
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

2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 55225305
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 63533729
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660620
(1R)-1-[3-chloro-4-[3,3-dimethylbutan-2-yl(methyl)amino]phenyl]ethanol
CID 63372657
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
CID 63532224
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(4-methylphenyl)aniline
CID 63534015
2-chloro-4-[1-(ethylamino)ethyl]-N-propan-2-yl-N-propylaniline
CID 63533725
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688
2-chloro-4-[1-(ethylamino)ethyl]-N-(furan-2-ylmethyl)-N-methylaniline
CID 62908849
2-chloro-N-cyclopentyl-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 63533268
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(4-methylpentan-2-yl)aniline
CID 55223220
4-(2-aminobutyl)-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81166458

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline?
The IUPAC name of 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline (CID 63533449) is 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline.
What is the SMILES notation for 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline?
The canonical SMILES for 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline is CCNC(C)c1ccc(N(C)C(C)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline?
The InChIKey is PFBKWUKLPXYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-8-19-12(2)14-9-10-16(15(18)11-14)20(7)13(3)17(4,5)6/h9-13,19H,8H2,1-7H3.
What are the key properties of 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline?
2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline has a molecular weight of 296.89 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline is sourced from PubChem (CID 63533449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).