N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine

C18H31NO — CID 145396578

IUPACN-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine
SMILESCCC1=CC=C(OC(CC)CCNC(C)(C)C)CC=C1
InChIInChI=1S/C18H31NO/c1-6-15-9-8-10-17(12-11-15)20-16(7-2)13-14-19-18(3,4)5/h8-9,11-12,16,19H,6-7,10,13-14H2,1-5H3
InChIKeyQKVBAPBNXGCOEE-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.74
Rot. Bonds7

About N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine

N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine (PubChem CID 145396578) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine
PubChem CID145396578
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine
SMILESCCC1=CC=C(OC(CC)CCNC(C)(C)C)CC=C1
InChIInChI=1S/C18H31NO/c1-6-15-9-8-10-17(12-11-15)20-16(7-2)13-14-19-18(3,4)5/h8-9,11-12,16,19H,6-7,10,13-14H2,1-5H3
InChIKeyQKVBAPBNXGCOEE-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
CID 142256484
(4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine
CID 143896624
1-cyclohepta-1,3,6-trien-1-yl-N-[2-(3-methyloxiran-2-yl)ethyl]ethanamine;ethane
CID 144166410
(3Z,5E,6Z)-5-ethylidene-7-methoxy-N-methyl-9-methylidene-3-prop-1-en-2-ylundeca-3,6,10-trien-1-amine
CID 155746533
3-[(2Z,4E)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine
CID 58548646
N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine
CID 142256485
3-[(2Z)-4-ethyl-3-[(Z)-prop-1-enyl]hexa-2,4-dien-2-yl]oxy-N-methylcyclobutan-1-amine
CID 158541695

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine?
The IUPAC name of N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine (CID 145396578) is N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine.
What is the SMILES notation for N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine?
The canonical SMILES for N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine is CCC1=CC=C(OC(CC)CCNC(C)(C)C)CC=C1.
What is the InChIKey of N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine?
The InChIKey is QKVBAPBNXGCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-6-15-9-8-10-17(12-11-15)20-16(7-2)13-14-19-18(3,4)5/h8-9,11-12,16,19H,6-7,10,13-14H2,1-5H3.
What are the key properties of N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine?
N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine is sourced from PubChem (CID 145396578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).