N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine

C9H18N2 — CID 87420336

IUPACN',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine
SMILESC=C(C)/C=C\NCCN(C)C
InChIInChI=1S/C9H18N2/c1-9(2)5-6-10-7-8-11(3)4/h5-6,10H,1,7-8H2,2-4H3/b6-5-
InChIKeyCIHGMSLCFMCCGC-WAYWQWQTSA-N
MW154.26 g/mol
LogP1.23
Rot. Bonds5

About N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine

N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine (PubChem CID 87420336) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine
PubChem CID87420336
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC NameN',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine
SMILESC=C(C)/C=C\NCCN(C)C
InChIInChI=1S/C9H18N2/c1-9(2)5-6-10-7-8-11(3)4/h5-6,10H,1,7-8H2,2-4H3/b6-5-
InChIKeyCIHGMSLCFMCCGC-WAYWQWQTSA-N
XLogP1.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine (CID 87420336) is N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine is C=C(C)/C=C\NCCN(C)C.
What is the InChIKey of N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
The InChIKey is CIHGMSLCFMCCGC-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H18N2/c1-9(2)5-6-10-7-8-11(3)4/h5-6,10H,1,7-8H2,2-4H3/b6-5-.
What are the key properties of N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine has a molecular weight of 154.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(1Z)-3-methylbuta-1,3-dienyl]ethane-1,2-diamine is sourced from PubChem (CID 87420336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).