N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride

C18H28BrClN2O — CID 120849541

IUPACN-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride
SMILESBrc1cccc(CN(CC2CCNCC2)C2CCOCC2)c1.Cl
InChIInChI=1S/C18H27BrN2O.ClH/c19-17-3-1-2-16(12-17)14-21(18-6-10-22-11-7-18)13-15-4-8-20-9-5-15;/h1-3,12,15,18,20H,4-11,13-14H2;1H
InChIKeyKKZZSWQMICKRPC-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.85
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride

N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride (PubChem CID 120849541) has the molecular formula C18H28BrClN2O and a molecular weight of 403.79 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride
PubChem CID120849541
Molecular FormulaC18H28BrClN2O
Molecular Weight403.79 g/mol
Exact Mass402.11
IUPAC NameN-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride
SMILESBrc1cccc(CN(CC2CCNCC2)C2CCOCC2)c1.Cl
InChIInChI=1S/C18H27BrN2O.ClH/c19-17-3-1-2-16(12-17)14-21(18-6-10-22-11-7-18)13-15-4-8-20-9-5-15;/h1-3,12,15,18,20H,4-11,13-14H2;1H
InChIKeyKKZZSWQMICKRPC-UHFFFAOYSA-N
XLogP3.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 63711588
N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79715386
5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120904048
N-[(5-bromo-2-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine;hydrochloride
CID 119930116
N-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 119930115
5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine
CID 120904049
N-(cyclopropylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624329
N-[(3-bromophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 62327410
N-[(3-bromophenyl)methyl]-1-cyclopentyl-N-methylmethanamine
CID 55151680
N-benzyl-N-[[(3R)-pyrrolidin-3-yl]methyl]cyclopropanamine
CID 96555702
N-(cyclohexylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624330
2-amino-N-[(3-bromophenyl)methyl]-N-methyl-2-(oxan-4-yl)acetamide;hydrochloride
CID 120786847

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride (CID 120849541) is N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride is Brc1cccc(CN(CC2CCNCC2)C2CCOCC2)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride?
The InChIKey is KKZZSWQMICKRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O.ClH/c19-17-3-1-2-16(12-17)14-21(18-6-10-22-11-7-18)13-15-4-8-20-9-5-15;/h1-3,12,15,18,20H,4-11,13-14H2;1H.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride?
N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride has a molecular weight of 403.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)oxan-4-amine;hydrochloride is sourced from PubChem (CID 120849541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).