(3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline

C16H27N3 — CID 143097013

IUPAC(3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline
SMILESC/C=C(/C)C=C(N)N.CCCc1ccc(N)c(C)c1
InChIInChI=1S/C10H15N.C6H12N2/c1-3-4-9-5-6-10(11)8(2)7-9;1-3-5(2)4-6(7)8/h5-7H,3-4,11H2,1-2H3;3-4H,7-8H2,1-2H3/b;5-3-
InChIKeyPSMAMKVYAKVIHA-PJAIOPLOSA-N
MW261.41 g/mol
LogP3.24
Rot. Bonds3

About (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline

(3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline (PubChem CID 143097013) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline.

Molecular Properties

Compound Name(3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline
PubChem CID143097013
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline
SMILESC/C=C(/C)C=C(N)N.CCCc1ccc(N)c(C)c1
InChIInChI=1S/C10H15N.C6H12N2/c1-3-4-9-5-6-10(11)8(2)7-9;1-3-5(2)4-6(7)8/h5-7H,3-4,11H2,1-2H3;3-4H,7-8H2,1-2H3/b;5-3-
InChIKeyPSMAMKVYAKVIHA-PJAIOPLOSA-N
XLogP3.24
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]ethyl]-2-methylaniline
CID 68660073
4-heptyl-2-methylaniline
CID 23348805
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
CID 139903302
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-(aminomethyl)-2-methylaniline
CID 18727732
2-[(2-amino-5-propylphenyl)methyl]-4-propylaniline
CID 139888848
2-chloro-4-propylaniline
CID 19914844
4-(chloromethyl)-2-methylaniline
CID 15510059
(2-methyl-4-propylphenyl)methanamine
CID 86664509
2-methyl-1-(2-methyl-4-propylphenyl)sulfanyl-4-propylbenzene
CID 54545030
2-methyl-1-(4-propylphenyl)prop-1-en-1-amine
CID 170745986
4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline?
The IUPAC name of (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline (CID 143097013) is (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline.
What is the SMILES notation for (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline?
The canonical SMILES for (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline is C/C=C(/C)C=C(N)N.CCCc1ccc(N)c(C)c1.
What is the InChIKey of (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline?
The InChIKey is PSMAMKVYAKVIHA-PJAIOPLOSA-N. The full InChI is InChI=1S/C10H15N.C6H12N2/c1-3-4-9-5-6-10(11)8(2)7-9;1-3-5(2)4-6(7)8/h5-7H,3-4,11H2,1-2H3;3-4H,7-8H2,1-2H3/b;5-3-.
What are the key properties of (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline?
(3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline has a molecular weight of 261.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-methylpenta-1,3-diene-1,1-diamine;2-methyl-4-propylaniline is sourced from PubChem (CID 143097013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).