N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine

C19H31N — CID 138509967

IUPACN-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine
SMILESC=C(NC(CCC)CCC)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C19H31N/c1-7-10-18(11-8-2)20-15(3)16-12-9-13-17(14-16)19(4,5)6/h9,12-14,18,20H,3,7-8,10-11H2,1-2,4-6H3
InChIKeyHPNVHMDDYUWTMY-UHFFFAOYSA-N
MW273.46 g/mol
LogP5.51
Rot. Bonds7

About N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine

N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine (PubChem CID 138509967) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine.

Molecular Properties

Compound NameN-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine
PubChem CID138509967
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC NameN-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine
SMILESC=C(NC(CCC)CCC)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C19H31N/c1-7-10-18(11-8-2)20-15(3)16-12-9-13-17(14-16)19(4,5)6/h9,12-14,18,20H,3,7-8,10-11H2,1-2,4-6H3
InChIKeyHPNVHMDDYUWTMY-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-methylphenyl)ethenyl]heptan-4-amine
CID 166131643
4-tert-butyl-N-heptan-4-ylbenzamide
CID 138525805
3-tert-butyl-N-pentan-2-ylaniline
CID 175117578
3-[[3-[1-(hexan-3-ylamino)ethenyl]phenyl]methyl]-6,7-dihydro-4H-quinazolin-2-amine
CID 143181685
N-hexan-3-yl-3-hydroxybenzamide
CID 62118966
1,3-bis(but-1-en-2-yl)benzene
CID 19692093
1-but-1-en-2-yl-3-(2-propylpentyl)benzene
CID 143530317
N-hexan-3-yl-3-(4-hydroxybut-1-ynyl)benzamide
CID 62093118
1-N,3-N,5-N-tri(heptan-4-yl)benzene-1,3,5-tricarboxamide
CID 70884493
(E)-1-(3-tert-butylphenyl)-N-ethoxyethanimine
CID 20782602
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
N-[1-[3-(2-propylpentyl)phenyl]ethenyl]pentan-1-amine
CID 143530388

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine?
The IUPAC name of N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine (CID 138509967) is N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine.
What is the SMILES notation for N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine?
The canonical SMILES for N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine is C=C(NC(CCC)CCC)c1cccc(C(C)(C)C)c1.
What is the InChIKey of N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine?
The InChIKey is HPNVHMDDYUWTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-7-10-18(11-8-2)20-15(3)16-12-9-13-17(14-16)19(4,5)6/h9,12-14,18,20H,3,7-8,10-11H2,1-2,4-6H3.
What are the key properties of N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine?
N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine has a molecular weight of 273.46 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-tert-butylphenyl)ethenyl]heptan-4-amine is sourced from PubChem (CID 138509967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).