N-heptan-4-yl-4-pentylaniline

C18H31N — CID 63421629

IUPACN-heptan-4-yl-4-pentylaniline
SMILESCCCCCc1ccc(NC(CCC)CCC)cc1
InChIInChI=1S/C18H31N/c1-4-7-8-11-16-12-14-18(15-13-16)19-17(9-5-2)10-6-3/h12-15,17,19H,4-11H2,1-3H3
InChIKeyVJMASNQZDQZYMF-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.80
Rot. Bonds10

About N-heptan-4-yl-4-pentylaniline

N-heptan-4-yl-4-pentylaniline (PubChem CID 63421629) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is N-heptan-4-yl-4-pentylaniline.

Molecular Properties

Compound NameN-heptan-4-yl-4-pentylaniline
PubChem CID63421629
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC NameN-heptan-4-yl-4-pentylaniline
SMILESCCCCCc1ccc(NC(CCC)CCC)cc1
InChIInChI=1S/C18H31N/c1-4-7-8-11-16-12-14-18(15-13-16)19-17(9-5-2)10-6-3/h12-15,17,19H,4-11H2,1-3H3
InChIKeyVJMASNQZDQZYMF-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chlorobutyl)-4-dodecylaniline
CID 141225879
2-[4-(heptan-4-ylamino)phenyl]ethanol
CID 61236944
N-(3-methylpentan-2-yl)-4-pentylaniline
CID 43103147
4-methyl-N-octan-4-ylaniline
CID 12779858
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
CID 88842040
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
N-octan-4-ylaniline
CID 12779854
N-ethyl-4-nonylaniline
CID 154108619
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-4-pentylaniline?
The IUPAC name of N-heptan-4-yl-4-pentylaniline (CID 63421629) is N-heptan-4-yl-4-pentylaniline.
What is the SMILES notation for N-heptan-4-yl-4-pentylaniline?
The canonical SMILES for N-heptan-4-yl-4-pentylaniline is CCCCCc1ccc(NC(CCC)CCC)cc1.
What is the InChIKey of N-heptan-4-yl-4-pentylaniline?
The InChIKey is VJMASNQZDQZYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-4-7-8-11-16-12-14-18(15-13-16)19-17(9-5-2)10-6-3/h12-15,17,19H,4-11H2,1-3H3.
What are the key properties of N-heptan-4-yl-4-pentylaniline?
N-heptan-4-yl-4-pentylaniline has a molecular weight of 261.45 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-4-pentylaniline is sourced from PubChem (CID 63421629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).