4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine

C12H18N6 — CID 107043717

IUPAC4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1nnn(C)n1)c1ccc(N)cc1
InChIInChI=1S/C12H18N6/c1-3-8-18(9-12-14-16-17(2)15-12)11-6-4-10(13)5-7-11/h4-7H,3,8-9,13H2,1-2H3
InChIKeyIUHWIVAWWUWRNX-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.21
Rot. Bonds5

About 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine

4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine (PubChem CID 107043717) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine
PubChem CID107043717
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1nnn(C)n1)c1ccc(N)cc1
InChIInChI=1S/C12H18N6/c1-3-8-18(9-12-14-16-17(2)15-12)11-6-4-10(13)5-7-11/h4-7H,3,8-9,13H2,1-2H3
InChIKeyIUHWIVAWWUWRNX-UHFFFAOYSA-N
XLogP1.21
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-methyltetrazol-5-yl)methyl-propylamino]methyl]aniline
CID 107043654
2-N-ethyl-2-N-[(2-methyltetrazol-5-yl)methyl]benzene-1,2-diamine
CID 107043699
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
aniline;4-N,4-N-dipropylbenzene-1,4-diamine
CID 174806635
3-amino-4-[ethyl-[(2-methyltetrazol-5-yl)methyl]amino]benzoic acid
CID 107043710
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105404060
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
4-N,4-N-diethylbenzene-1,4-diamine chloride
CID 18327270
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105372026
4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile
CID 107042893

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine (CID 107043717) is 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine is CCCN(Cc1nnn(C)n1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is IUHWIVAWWUWRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-3-8-18(9-12-14-16-17(2)15-12)11-6-4-10(13)5-7-11/h4-7H,3,8-9,13H2,1-2H3.
What are the key properties of 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine?
4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 246.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 107043717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).