1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine

C19H29BrN2 — CID 58707399

IUPAC1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine
SMILESCC(C)(C)NC1CCC(NC/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H29BrN2/c1-19(2,3)22-18-12-10-17(11-13-18)21-14-4-5-15-6-8-16(20)9-7-15/h4-9,17-18,21-22H,10-14H2,1-3H3/b5-4+
InChIKeyBEQDTOOMDVMIEW-SNAWJCMRSA-N
MW365.36 g/mol
LogP4.75
Rot. Bonds5

About 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine

1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine (PubChem CID 58707399) has the molecular formula C19H29BrN2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine
PubChem CID58707399
Molecular FormulaC19H29BrN2
Molecular Weight365.36 g/mol
Exact Mass364.15
IUPAC Name1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine
SMILESCC(C)(C)NC1CCC(NC/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H29BrN2/c1-19(2,3)22-18-12-10-17(11-13-18)21-14-4-5-15-6-8-16(20)9-7-15/h4-9,17-18,21-22H,10-14H2,1-3H3/b5-4+
InChIKeyBEQDTOOMDVMIEW-SNAWJCMRSA-N
XLogP4.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine (CID 58707399) is 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine is CC(C)(C)NC1CCC(NC/C=C/c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine?
The InChIKey is BEQDTOOMDVMIEW-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H29BrN2/c1-19(2,3)22-18-12-10-17(11-13-18)21-14-4-5-15-6-8-16(20)9-7-15/h4-9,17-18,21-22H,10-14H2,1-3H3/b5-4+.
What are the key properties of 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine?
1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine has a molecular weight of 365.36 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine is sourced from PubChem (CID 58707399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).