N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine

C12H21NO — CID 142554812

IUPACN,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine
SMILESC=C(C)/C=C\C(=C)OCCCN(C)C
InChIInChI=1S/C12H21NO/c1-11(2)7-8-12(3)14-10-6-9-13(4)5/h7-8H,1,3,6,9-10H2,2,4-5H3/b8-7-
InChIKeyCMAJQLCWZTWYDW-FPLPWBNLSA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds7

About N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine

N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine (PubChem CID 142554812) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine
PubChem CID142554812
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine
SMILESC=C(C)/C=C\C(=C)OCCCN(C)C
InChIInChI=1S/C12H21NO/c1-11(2)7-8-12(3)14-10-6-9-13(4)5/h7-8H,1,3,6,9-10H2,2,4-5H3/b8-7-
InChIKeyCMAJQLCWZTWYDW-FPLPWBNLSA-N
XLogP2.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine (CID 142554812) is N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine is C=C(C)/C=C\C(=C)OCCCN(C)C.
What is the InChIKey of N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine?
The InChIKey is CMAJQLCWZTWYDW-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)7-8-12(3)14-10-6-9-13(4)5/h7-8H,1,3,6,9-10H2,2,4-5H3/b8-7-.
What are the key properties of N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine?
N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-amine is sourced from PubChem (CID 142554812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).