N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine

C18H31NO — CID 146606134

IUPACN-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine
SMILESC=C(/C=C(\C=C/C)C(C)C)OC1CC(NC(C)(C)C)C1
InChIInChI=1S/C18H31NO/c1-8-9-15(13(2)3)10-14(4)20-17-11-16(12-17)19-18(5,6)7/h8-10,13,16-17,19H,4,11-12H2,1-3,5-7H3/b9-8-,15-10+
InChIKeyVPHDTLAQUCOBGB-ABRUBGJPSA-N
MW277.45 g/mol
LogP4.59
Rot. Bonds6

About N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine

N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine (PubChem CID 146606134) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine
PubChem CID146606134
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine
SMILESC=C(/C=C(\C=C/C)C(C)C)OC1CC(NC(C)(C)C)C1
InChIInChI=1S/C18H31NO/c1-8-9-15(13(2)3)10-14(4)20-17-11-16(12-17)19-18(5,6)7/h8-10,13,16-17,19H,4,11-12H2,1-3,5-7H3/b9-8-,15-10+
InChIKeyVPHDTLAQUCOBGB-ABRUBGJPSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine?
The IUPAC name of N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine (CID 146606134) is N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine.
What is the SMILES notation for N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine?
The canonical SMILES for N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine is C=C(/C=C(\C=C/C)C(C)C)OC1CC(NC(C)(C)C)C1.
What is the InChIKey of N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine?
The InChIKey is VPHDTLAQUCOBGB-ABRUBGJPSA-N. The full InChI is InChI=1S/C18H31NO/c1-8-9-15(13(2)3)10-14(4)20-17-11-16(12-17)19-18(5,6)7/h8-10,13,16-17,19H,4,11-12H2,1-3,5-7H3/b9-8-,15-10+.
What are the key properties of N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine?
N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(3Z,5Z)-4-propan-2-ylhepta-1,3,5-trien-2-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 146606134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).