1-N-methyl-3-N-pentylbenzene-1,3-diamine

C12H20N2 — CID 117027123

IUPAC1-N-methyl-3-N-pentylbenzene-1,3-diamine
SMILESCCCCCNc1cccc(NC)c1
InChIInChI=1S/C12H20N2/c1-3-4-5-9-14-12-8-6-7-11(10-12)13-2/h6-8,10,13-14H,3-5,9H2,1-2H3
InChIKeyYVKNLEBOZPIDPF-UHFFFAOYSA-N
MW192.31 g/mol
LogP3.33
Rot. Bonds6

About 1-N-methyl-3-N-pentylbenzene-1,3-diamine

1-N-methyl-3-N-pentylbenzene-1,3-diamine (PubChem CID 117027123) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-N-methyl-3-N-pentylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-pentylbenzene-1,3-diamine
PubChem CID117027123
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-N-methyl-3-N-pentylbenzene-1,3-diamine
SMILESCCCCCNc1cccc(NC)c1
InChIInChI=1S/C12H20N2/c1-3-4-5-9-14-12-8-6-7-11(10-12)13-2/h6-8,10,13-14H,3-5,9H2,1-2H3
InChIKeyYVKNLEBOZPIDPF-UHFFFAOYSA-N
XLogP3.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
3-bromo-N-octylaniline
CID 43129310
3-N-octadecylbenzene-1,3-diamine
CID 154090035
N-hexyl-3-methoxyaniline
CID 15500485
1-(pentylamino)-3-(sulfamoylamino)benzene
CID 43741926
N-nonadecylaniline
CID 54509054
3-ethynyl-N-pentylaniline
CID 28564079
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-dodecyl-3-methylsulfanylaniline
CID 63489797
N-[3-(octylamino)phenyl]propanamide
CID 43130255
3-butoxy-N-octylaniline
CID 54800685

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-pentylbenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-pentylbenzene-1,3-diamine (CID 117027123) is 1-N-methyl-3-N-pentylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-pentylbenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-pentylbenzene-1,3-diamine is CCCCCNc1cccc(NC)c1.
What is the InChIKey of 1-N-methyl-3-N-pentylbenzene-1,3-diamine?
The InChIKey is YVKNLEBOZPIDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-4-5-9-14-12-8-6-7-11(10-12)13-2/h6-8,10,13-14H,3-5,9H2,1-2H3.
What are the key properties of 1-N-methyl-3-N-pentylbenzene-1,3-diamine?
1-N-methyl-3-N-pentylbenzene-1,3-diamine has a molecular weight of 192.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-pentylbenzene-1,3-diamine is sourced from PubChem (CID 117027123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).