N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine

C25H42N2 — CID 145336904

IUPACN-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine
SMILESCCCC[C@H](C)C1=CC=C(C)C(CNC(CCC)C(/C=N/C)=C(C)C)=CC1
InChIInChI=1S/C25H42N2/c1-8-10-12-20(5)22-14-13-21(6)23(16-15-22)17-27-25(11-9-2)24(18-26-7)19(3)4/h13-14,16,18,20,25,27H,8-12,15,17H2,1-7H3/b26-18+/t20-,25?/m0/s1
InChIKeyZJKHWMWLVBGZCE-RKEZESLXSA-N
MW370.63 g/mol
LogP6.81
Rot. Bonds11

About N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine

N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine (PubChem CID 145336904) has the molecular formula C25H42N2 and a molecular weight of 370.63 g/mol. Its IUPAC name is N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine.

Molecular Properties

Compound NameN-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine
PubChem CID145336904
Molecular FormulaC25H42N2
Molecular Weight370.63 g/mol
Exact Mass370.33
IUPAC NameN-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine
SMILESCCCC[C@H](C)C1=CC=C(C)C(CNC(CCC)C(/C=N/C)=C(C)C)=CC1
InChIInChI=1S/C25H42N2/c1-8-10-12-20(5)22-14-13-21(6)23(16-15-22)17-27-25(11-9-2)24(18-26-7)19(3)4/h13-14,16,18,20,25,27H,8-12,15,17H2,1-7H3/b26-18+/t20-,25?/m0/s1
InChIKeyZJKHWMWLVBGZCE-RKEZESLXSA-N
XLogP6.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
The IUPAC name of N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine (CID 145336904) is N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine.
What is the SMILES notation for N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
The canonical SMILES for N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine is CCCC[C@H](C)C1=CC=C(C)C(CNC(CCC)C(/C=N/C)=C(C)C)=CC1.
What is the InChIKey of N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
The InChIKey is ZJKHWMWLVBGZCE-RKEZESLXSA-N. The full InChI is InChI=1S/C25H42N2/c1-8-10-12-20(5)22-14-13-21(6)23(16-15-22)17-27-25(11-9-2)24(18-26-7)19(3)4/h13-14,16,18,20,25,27H,8-12,15,17H2,1-7H3/b26-18+/t20-,25?/m0/s1.
What are the key properties of N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine?
N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine has a molecular weight of 370.63 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-hexan-2-yl]-7-methylcyclohepta-1,4,6-trien-1-yl]methyl]-2-methyl-3-(methyliminomethyl)hept-2-en-4-amine is sourced from PubChem (CID 145336904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).