N,N-ditert-butyl-4-[(hexylamino)methyl]aniline

C21H38N2 — CID 54404643

IUPACN,N-ditert-butyl-4-[(hexylamino)methyl]aniline
SMILESCCCCCCNCc1ccc(N(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C21H38N2/c1-8-9-10-11-16-22-17-18-12-14-19(15-13-18)23(20(2,3)4)21(5,6)7/h12-15,22H,8-11,16-17H2,1-7H3
InChIKeyVPVATHUEFOCVAV-UHFFFAOYSA-N
MW318.55 g/mol
LogP5.76
Rot. Bonds8

About N,N-ditert-butyl-4-[(hexylamino)methyl]aniline

N,N-ditert-butyl-4-[(hexylamino)methyl]aniline (PubChem CID 54404643) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is N,N-ditert-butyl-4-[(hexylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-ditert-butyl-4-[(hexylamino)methyl]aniline
PubChem CID54404643
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC NameN,N-ditert-butyl-4-[(hexylamino)methyl]aniline
SMILESCCCCCCNCc1ccc(N(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C21H38N2/c1-8-9-10-11-16-22-17-18-12-14-19(15-13-18)23(20(2,3)4)21(5,6)7/h12-15,22H,8-11,16-17H2,1-7H3
InChIKeyVPVATHUEFOCVAV-UHFFFAOYSA-N
XLogP5.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
4-[(nonadecylamino)methyl]phenol
CID 70039599
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429

Frequently Asked Questions

What is the IUPAC name of N,N-ditert-butyl-4-[(hexylamino)methyl]aniline?
The IUPAC name of N,N-ditert-butyl-4-[(hexylamino)methyl]aniline (CID 54404643) is N,N-ditert-butyl-4-[(hexylamino)methyl]aniline.
What is the SMILES notation for N,N-ditert-butyl-4-[(hexylamino)methyl]aniline?
The canonical SMILES for N,N-ditert-butyl-4-[(hexylamino)methyl]aniline is CCCCCCNCc1ccc(N(C(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of N,N-ditert-butyl-4-[(hexylamino)methyl]aniline?
The InChIKey is VPVATHUEFOCVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2/c1-8-9-10-11-16-22-17-18-12-14-19(15-13-18)23(20(2,3)4)21(5,6)7/h12-15,22H,8-11,16-17H2,1-7H3.
What are the key properties of N,N-ditert-butyl-4-[(hexylamino)methyl]aniline?
N,N-ditert-butyl-4-[(hexylamino)methyl]aniline has a molecular weight of 318.55 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-ditert-butyl-4-[(hexylamino)methyl]aniline is sourced from PubChem (CID 54404643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).