N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline

C18H31N — CID 123483024

IUPACN-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline
SMILESCCCCCc1ccccc1N(C)C(C)C(C)CC
InChIInChI=1S/C18H31N/c1-6-8-9-12-17-13-10-11-14-18(17)19(5)16(4)15(3)7-2/h10-11,13-16H,6-9,12H2,1-5H3
InChIKeyGRCHMNVMTHOFHG-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.29
Rot. Bonds8

About N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline

N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline (PubChem CID 123483024) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline.

Molecular Properties

Compound NameN-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline
PubChem CID123483024
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC NameN-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline
SMILESCCCCCc1ccccc1N(C)C(C)C(C)CC
InChIInChI=1S/C18H31N/c1-6-8-9-12-17-13-10-11-14-18(17)19(5)16(4)15(3)7-2/h10-11,13-16H,6-9,12H2,1-5H3
InChIKeyGRCHMNVMTHOFHG-UHFFFAOYSA-N
XLogP5.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-N,N-dimethylaniline
CID 69464807
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
N,N-diethyl-2-heptadecylaniline
CID 175210337
N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-octylaniline;hydrobromide
CID 175207974
N,N-diethyl-2-nonadecylaniline;hydrochloride
CID 175368767
N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline?
The IUPAC name of N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline (CID 123483024) is N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline.
What is the SMILES notation for N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline?
The canonical SMILES for N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline is CCCCCc1ccccc1N(C)C(C)C(C)CC.
What is the InChIKey of N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline?
The InChIKey is GRCHMNVMTHOFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-6-8-9-12-17-13-10-11-14-18(17)19(5)16(4)15(3)7-2/h10-11,13-16H,6-9,12H2,1-5H3.
What are the key properties of N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline?
N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline has a molecular weight of 261.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylpentan-2-yl)-2-pentylaniline is sourced from PubChem (CID 123483024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).