(3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate

C13H30N2O2 — CID 144511717

IUPAC(3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate
SMILESCCCCNC1=C/C(=C(\C)N)CCC1.CO.O.[H][H]
InChIInChI=1S/C12H22N2.CH4O.H2O.H2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13;1-2;;/h9,14H,3-8,13H2,1-2H3;2H,1H3;1H2;1H/b11-10+;;;
InChIKeyMWYWXRKVFCBYQJ-QFVIODRTSA-N
MW246.39 g/mol
LogP1.71
Rot. Bonds4

About (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate

(3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate (PubChem CID 144511717) has the molecular formula C13H30N2O2 and a molecular weight of 246.39 g/mol. Its IUPAC name is (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate
PubChem CID144511717
Molecular FormulaC13H30N2O2
Molecular Weight246.39 g/mol
Exact Mass246.23
IUPAC Name(3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate
SMILESCCCCNC1=C/C(=C(\C)N)CCC1.CO.O.[H][H]
InChIInChI=1S/C12H22N2.CH4O.H2O.H2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13;1-2;;/h9,14H,3-8,13H2,1-2H3;2H,1H3;1H2;1H/b11-10+;;;
InChIKeyMWYWXRKVFCBYQJ-QFVIODRTSA-N
XLogP1.71
TPSA89.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate?
The IUPAC name of (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate (CID 144511717) is (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate.
What is the SMILES notation for (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate?
The canonical SMILES for (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate is CCCCNC1=C/C(=C(\C)N)CCC1.CO.O.[H][H].
What is the InChIKey of (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate?
The InChIKey is MWYWXRKVFCBYQJ-QFVIODRTSA-N. The full InChI is InChI=1S/C12H22N2.CH4O.H2O.H2/c1-3-4-8-14-12-7-5-6-11(9-12)10(2)13;1-2;;/h9,14H,3-8,13H2,1-2H3;2H,1H3;1H2;1H/b11-10+;;;.
What are the key properties of (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate?
(3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate has a molecular weight of 246.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-aminoethylidene)-N-butylcyclohexen-1-amine;methanol;molecular hydrogen;hydrate is sourced from PubChem (CID 144511717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).