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

C16H26ClN — CID 115363530

IUPACN-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26ClN/c1-15(2,3)14-8-6-13(7-9-14)10-18-12-16(4,5)11-17/h6-9,18H,10-12H2,1-5H3
InChIKeyPRFDUXVECVCAJN-UHFFFAOYSA-N
MW267.84 g/mol
LogP4.34
Rot. Bonds5

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

N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine (PubChem CID 115363530) has the molecular formula C16H26ClN and a molecular weight of 267.84 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
PubChem CID115363530
Molecular FormulaC16H26ClN
Molecular Weight267.84 g/mol
Exact Mass267.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26ClN/c1-15(2,3)14-8-6-13(7-9-14)10-18-12-16(4,5)11-17/h6-9,18H,10-12H2,1-5H3
InChIKeyPRFDUXVECVCAJN-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 54.34
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]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664548
3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105409055
N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363415
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424
3-chloro-2,2-dimethyl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 115363507
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204388
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 61166216
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
CID 115405867
1-(4-tert-butylphenyl)-N-iodomethanamine
CID 139343163
4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 106140076
3-chloro-2,2-dimethyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 115363553
4-[2-[4-[[[4-[2-[4-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]ethyl]phenyl]methylamino]methyl]phenyl]ethyl]-N-[4-[2-[4-[[[4-[2-[4-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]ethyl]phenyl]methylamino]methyl]phenyl]ethyl]phenyl]aniline
CID 101478316

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine (CID 115363530) is N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine is CC(C)(CCl)CNCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
The InChIKey is PRFDUXVECVCAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN/c1-15(2,3)14-8-6-13(7-9-14)10-18-12-16(4,5)11-17/h6-9,18H,10-12H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine has a molecular weight of 267.84 g/mol, XLogP of 4.34, 5 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-dimethylpropan-1-amine is sourced from PubChem (CID 115363530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).