(Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine

C13H21N3 — CID 166944578

IUPAC(Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine
SMILESC/C(=C/NCc1ccc(CN)cc1)CCN
InChIInChI=1S/C13H21N3/c1-11(6-7-14)9-16-10-13-4-2-12(8-15)3-5-13/h2-5,9,16H,6-8,10,14-15H2,1H3/b11-9-
InChIKeyFDAKLXAPTLWRNG-LUAWRHEFSA-N
MW219.33 g/mol
LogP1.49
Rot. Bonds6

About (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine

(Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine (PubChem CID 166944578) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine
PubChem CID166944578
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name(Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine
SMILESC/C(=C/NCc1ccc(CN)cc1)CCN
InChIInChI=1S/C13H21N3/c1-11(6-7-14)9-16-10-13-4-2-12(8-15)3-5-13/h2-5,9,16H,6-8,10,14-15H2,1H3/b11-9-
InChIKeyFDAKLXAPTLWRNG-LUAWRHEFSA-N
XLogP1.49
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine?
The IUPAC name of (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine (CID 166944578) is (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine.
What is the SMILES notation for (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine?
The canonical SMILES for (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine is C/C(=C/NCc1ccc(CN)cc1)CCN.
What is the InChIKey of (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine?
The InChIKey is FDAKLXAPTLWRNG-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21N3/c1-11(6-7-14)9-16-10-13-4-2-12(8-15)3-5-13/h2-5,9,16H,6-8,10,14-15H2,1H3/b11-9-.
What are the key properties of (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine?
(Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine has a molecular weight of 219.33 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[4-(aminomethyl)phenyl]methyl]-2-methylbut-1-ene-1,4-diamine is sourced from PubChem (CID 166944578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).