N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine

C16H27N3 — CID 83960848

IUPACN'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine
SMILESCC1CCCN(c2ccc(NCCCCN)cc2)C1
InChIInChI=1S/C16H27N3/c1-14-5-4-12-19(13-14)16-8-6-15(7-9-16)18-11-3-2-10-17/h6-9,14,18H,2-5,10-13,17H2,1H3
InChIKeyIZAGHWGJKKJEKD-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.07
Rot. Bonds6

About N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine

N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine (PubChem CID 83960848) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine
PubChem CID83960848
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine
SMILESCC1CCCN(c2ccc(NCCCCN)cc2)C1
InChIInChI=1S/C16H27N3/c1-14-5-4-12-19(13-14)16-8-6-15(7-9-16)18-11-3-2-10-17/h6-9,14,18H,2-5,10-13,17H2,1H3
InChIKeyIZAGHWGJKKJEKD-UHFFFAOYSA-N
XLogP3.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(4-piperidin-1-ylphenyl)hexane-1,6-diamine
CID 83949113
N'-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]hexane-1,6-diamine
CID 83960954
N'-[4-(4-piperidin-1-ylphenyl)phenyl]pentane-1,5-diamine
CID 59230134
[4-(3-methylpiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 75485261
N'-[4-[(2R)-2-propan-2-ylmorpholin-4-yl]phenyl]pentane-1,5-diamine
CID 59549646
N'-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]butane-1,4-diamine
CID 83955073
N-hexyl-4-pyrrolidin-1-ylaniline
CID 43228680
4-(3-methylazepan-1-yl)aniline
CID 23103826
N-heptyl-4-piperidin-1-ylaniline
CID 43715656
1-[4-(3-methylpiperidin-1-yl)phenyl]propan-2-amine
CID 63786246
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]pentane-1,5-diamine
CID 59230661
N'-(4-cyclohexylphenyl)butane-1,4-diamine
CID 115200971

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine?
The IUPAC name of N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine (CID 83960848) is N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine is CC1CCCN(c2ccc(NCCCCN)cc2)C1.
What is the InChIKey of N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine?
The InChIKey is IZAGHWGJKKJEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-14-5-4-12-19(13-14)16-8-6-15(7-9-16)18-11-3-2-10-17/h6-9,14,18H,2-5,10-13,17H2,1H3.
What are the key properties of N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine?
N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine has a molecular weight of 261.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-methylpiperidin-1-yl)phenyl]butane-1,4-diamine is sourced from PubChem (CID 83960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).