N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine

C17H26ClN — CID 114631954

IUPACN-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine
SMILESCC(C)(C)c1ccc(CNC2CC(Cl)C2(C)C)cc1
InChIInChI=1S/C17H26ClN/c1-16(2,3)13-8-6-12(7-9-13)11-19-15-10-14(18)17(15,4)5/h6-9,14-15,19H,10-11H2,1-5H3
InChIKeyXATVPGQAENGNIQ-UHFFFAOYSA-N
MW279.86 g/mol
LogP4.48
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine

N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine (PubChem CID 114631954) has the molecular formula C17H26ClN and a molecular weight of 279.86 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine
PubChem CID114631954
Molecular FormulaC17H26ClN
Molecular Weight279.86 g/mol
Exact Mass279.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine
SMILESCC(C)(C)c1ccc(CNC2CC(Cl)C2(C)C)cc1
InChIInChI=1S/C17H26ClN/c1-16(2,3)13-8-6-12(7-9-13)11-19-15-10-14(18)17(15,4)5/h6-9,14-15,19H,10-11H2,1-5H3
InChIKeyXATVPGQAENGNIQ-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64734413
N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine
CID 114631979
N-[(4-tert-butylphenyl)methyl]cycloheptanamine
CID 28509997
N-[(4-tert-butylphenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994093
N-[(4-tert-butylphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081446
N-[(4-tert-butylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701416
N-[(4-tert-butylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55194302
3-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2,2-dimethylcyclobutan-1-amine
CID 114631935
2,2,5,5-tetramethyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 79911059
N-[(E)-but-2-enyl]-3-chloro-2,2-dimethylcyclobutan-1-amine
CID 107897801
3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
CID 114631826
3-ethoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclobutan-1-amine
CID 64687156

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine (CID 114631954) is N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine is CC(C)(C)c1ccc(CNC2CC(Cl)C2(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine?
The InChIKey is XATVPGQAENGNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-16(2,3)13-8-6-12(7-9-13)11-19-15-10-14(18)17(15,4)5/h6-9,14-15,19H,10-11H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine?
N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine has a molecular weight of 279.86 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 114631954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).