N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine

C16H28N2O — CID 137483900

IUPACN-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine
SMILESC=CCOC(=C)/C(=C\C=C/C)NCCCNC(C)C
InChIInChI=1S/C16H28N2O/c1-6-8-10-16(15(5)19-13-7-2)18-12-9-11-17-14(3)4/h6-8,10,14,17-18H,2,5,9,11-13H2,1,3-4H3/b8-6-,16-10+
InChIKeyFLFGNFPZNBFOPK-YTRFMEJKSA-N
MW264.41 g/mol
LogP3.14
Rot. Bonds11

About N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine

N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine (PubChem CID 137483900) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine
PubChem CID137483900
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine
SMILESC=CCOC(=C)/C(=C\C=C/C)NCCCNC(C)C
InChIInChI=1S/C16H28N2O/c1-6-8-10-16(15(5)19-13-7-2)18-12-9-11-17-14(3)4/h6-8,10,14,17-18H,2,5,9,11-13H2,1,3-4H3/b8-6-,16-10+
InChIKeyFLFGNFPZNBFOPK-YTRFMEJKSA-N
XLogP3.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-[2-(dimethylamino)ethoxy]hexa-1,3,5-trien-2-amine
CID 88957062
(2E,4E)-2-N-(2-propan-2-yloxypropyl)hepta-2,4,6-triene-2,5-diamine
CID 89073971
(3E)-3-[(Z)-but-2-enylidene]-2-methylidenemorpholine
CID 130336935
[5,6-bis[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazin-2-yl]methanamine
CID 141967154
ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 142875398
(3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine
CID 143012572
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylidenemorpholine;ethane
CID 143195759
ethane;(2E,4E)-4-methoxy-N-propylhepta-2,4,6-trien-3-amine
CID 143534296
ethane;(2E,3E)-2-ethylidene-3-prop-2-enylidenemorpholine
CID 143542471
ethane;N-[2-[[(3E,5E,7E)-1-prop-1-en-2-yl-2,9-dihydroazonin-5-yl]oxy]ethyl]propan-2-amine
CID 143581199
ethane;5-methyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 145625270
N-[2-[(3Z)-penta-1,3-dien-2-yl]oxyethyl]propan-2-amine
CID 163429217

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine?
The IUPAC name of N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine (CID 137483900) is N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine.
What is the SMILES notation for N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine?
The canonical SMILES for N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine is C=CCOC(=C)/C(=C\C=C/C)NCCCNC(C)C.
What is the InChIKey of N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine?
The InChIKey is FLFGNFPZNBFOPK-YTRFMEJKSA-N. The full InChI is InChI=1S/C16H28N2O/c1-6-8-10-16(15(5)19-13-7-2)18-12-9-11-17-14(3)4/h6-8,10,14,17-18H,2,5,9,11-13H2,1,3-4H3/b8-6-,16-10+.
What are the key properties of N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine?
N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine is sourced from PubChem (CID 137483900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).