1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine

C17H30N2 — CID 55002353

IUPAC1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
SMILESCCCCCN(CC(N)c1cccc(C)c1)C(C)C
InChIInChI=1S/C17H30N2/c1-5-6-7-11-19(14(2)3)13-17(18)16-10-8-9-15(4)12-16/h8-10,12,14,17H,5-7,11,13,18H2,1-4H3
InChIKeyLDFHKMITGPCPAJ-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.90
Rot. Bonds8

About 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine

1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine (PubChem CID 55002353) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
PubChem CID55002353
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
SMILESCCCCCN(CC(N)c1cccc(C)c1)C(C)C
InChIInChI=1S/C17H30N2/c1-5-6-7-11-19(14(2)3)13-17(18)16-10-8-9-15(4)12-16/h8-10,12,14,17H,5-7,11,13,18H2,1-4H3
InChIKeyLDFHKMITGPCPAJ-UHFFFAOYSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-butan-2-yl-N'-ethyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 61308741
N'-methyl-1-(3-methylphenyl)-N'-propylethane-1,2-diamine
CID 61308176
N'-butan-2-yl-N'-(2-methoxyethyl)-1-(3-methylphenyl)ethane-1,2-diamine
CID 54999518
N'-ethyl-1-(3-methylphenyl)-N'-propylethane-1,2-diamine
CID 61311067
N'-methyl-N'-(2-methylbutyl)-1-(3-methylphenyl)ethane-1,2-diamine
CID 61308743
2-heptoxy-1-(3-methylphenyl)ethanamine
CID 61309696
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
(1S)-1-(3-methylphenyl)butane-1,4-diamine
CID 171229474
3-[methyl(pentyl)amino]-1-(3-methylphenyl)propan-1-ol
CID 62624007
N'-(1-cyclopropylethyl)-N'-methyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 61309492
N,2-dimethyl-N'-pentyl-1-phenyl-N'-propan-2-ylpropane-1,3-diamine
CID 63495953
(1R)-1-(3-propan-2-ylphenyl)hexan-1-amine
CID 171211984

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine (CID 55002353) is 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine is CCCCCN(CC(N)c1cccc(C)c1)C(C)C.
What is the InChIKey of 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is LDFHKMITGPCPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-5-6-7-11-19(14(2)3)13-17(18)16-10-8-9-15(4)12-16/h8-10,12,14,17H,5-7,11,13,18H2,1-4H3.
What are the key properties of 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine?
1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 262.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N'-pentyl-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 55002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).